************************************************************************ *************** 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 07:35:24 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.91 seconds Total CPU time used in HERMIT: 2.13 seconds Total wall time used in HERMIT: 0.54 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 07:35:25 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.84 seconds WALL time used in FORMSUP is 0.26 seconds @ 1 -7.93635249978 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 : 1.391 0.395 .-----------------------------------. | --- 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 07:35:25 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0017 -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 : 1.48 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Sat Jan 18 07:35:25 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -8.0328000084272162 Iter. 1: Coupled cluster CC2 energy : -8.0327968090997004 Iter. 2: Coupled cluster CC2 energy : -8.0329005767078865 Iter. 3: Coupled cluster CC2 energy : -8.0329036779332537 Iter. 4: Coupled cluster CC2 energy : -8.0329008226650735 Iter. 5: Coupled cluster CC2 energy : -8.0329012361217664 Iter. 6: Coupled cluster CC2 energy : -8.0329013187149698 Iter. 7: Coupled cluster CC2 energy : -8.0329012828320412 Iter. 8: Coupled cluster CC2 energy : -8.0329012868590564 CC2 energy converged to within 0.10D-07 is -8.032901286859 Final 2-norm of the CC vector function: 4.96261579D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9735657360 Total MP2 energy: -8.0328000084 Total CC2 energy: -8.0329012869 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1531596252 4.1676854070 2 0.2385957843 6.4925215578 3 0.2554353944 6.9507506588 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.879741661651956 @@ 1 2 -7.794305502546087 @@ 1 3 -7.777465892423470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1311 % Double Excitation Contribution : 3.8689 % ||T1||/||T2|| : 4.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.835618 | | 1 1 | 3 2 | 47 | | 0.453850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.069194 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.096534 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.058267 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.064160 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.043515 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.040368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7934 % Double Excitation Contribution : 4.2066 % ||T1||/||T2|| : 4.7720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.206137 | | 1 1 | 2 2 | 46 | | 0.915020 | | 1 1 | 6 2 | 50 | | 0.209236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.083487 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.052729 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.062238 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.070325 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.088342 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.059652 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.044389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195748 Printed all double excitations greater than 0.041020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1083 % Double Excitation Contribution : 3.8917 % ||T1||/||T2|| : 4.9695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.464349 | | 1 1 | 3 2 | 47 | | 0.802771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049803 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.042226 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.041342 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.053729 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.062776 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.062856 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.075659 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.046531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.196070 Printed all double excitations greater than 0.039455 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1355334999 3.6880541396 2 0.2227803872 6.0621627109 3 0.2502705974 6.8102093832 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.897367786942322 @@ 1 2 -7.810120899646345 @@ 1 3 -7.782630689426288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.0077 % / 0.5131 % ||T1||/||T2|| : 13.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.795854 | | 1 1 | 3 2 | 47 | | 0.506053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.017034 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025493 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.025527 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.020999 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.018910 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.015847 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.015081 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.014494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2742 % Double Excitation Contribution (+/-): 0.0032 % / 0.7226 % ||T1||/||T2|| : 11.6953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.863917 | | 1 1 | 4 2 | 48 | | -0.249412 | | 1 1 | 7 2 | 51 | | 0.293587 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.035138 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026469 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.026500 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.032934 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.027214 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.021391 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.017851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8810 % Double Excitation Contribution (+/-): 0.0049 % / 1.1142 % ||T1||/||T2|| : 9.4001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.574301 | | 1 1 | 3 2 | 47 | | 0.713520 | | 1 1 | 6 2 | 50 | | -0.264638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.056956 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.029327 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033812 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025414 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.024753 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.025731 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.021814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021157 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1895048541 5.1566893952 2 0.2678520913 7.2886261673 3 0.3147933070 8.5659616236 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.843396432734947 @@ 2 2 -7.765049195578849 @@ 2 3 -7.718107979854515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5478 % Double Excitation Contribution : 4.4522 % ||T1||/||T2|| : 4.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.758951 | | 2 1 | 2 2 | 26 | | -0.561174 | | 2 1 | 3 2 | 27 | | -0.195832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068277 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.060735 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063293 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062769 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.045949 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.050382 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.045506 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5999 % Double Excitation Contribution : 4.4001 % ||T1||/||T2|| : 4.6612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.603978 | | 2 1 | 2 2 | 26 | | 0.719058 | | 2 1 | 4 2 | 28 | | 0.255965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057348 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.047229 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.045707 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.051705 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061347 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.042901 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.057835 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.059206 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054140 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057991 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195550 Printed all double excitations greater than 0.041953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9628 % Double Excitation Contribution : 4.0372 % ||T1||/||T2|| : 4.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.948649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.062238 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.049531 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.060106 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.068321 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088402 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.058775 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.050085 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.041679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040186 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1704582374 4.6384045884 2 0.2608613944 7.0983996290 3 0.3031329774 8.2486679151 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.862443049504509 @@ 2 2 -7.772039892443850 @@ 2 3 -7.729768309445422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4428 % Double Excitation Contribution (+/-): 0.0058 % / 0.5515 % ||T1||/||T2|| : 13.3587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.666111 | | 2 1 | 2 2 | 26 | | -0.610363 | | 2 1 | 3 2 | 27 | | -0.319946 | | 2 1 | 4 2 | 28 | | -0.231978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.021049 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.020177 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020614 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024385 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017872 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9606 % Double Excitation Contribution (+/-): 0.0044 % / 1.0350 % ||T1||/||T2|| : 9.7575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.731070 | | 2 1 | 2 2 | 26 | | 0.568867 | | 2 1 | 3 2 | 27 | | 0.216603 | | 2 1 | 4 2 | 28 | | 0.260421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033414 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.020997 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.032421 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031691 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037223 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.026736 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.021925 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1694 % Double Excitation Contribution (+/-): 0.0044 % / 0.8262 % ||T1||/||T2|| : 10.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.407027 | | 2 1 | 3 2 | 27 | | 0.880978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018818 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021098 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031814 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.029078 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.027300 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029272 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018227 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1895048541 5.1566893952 2 0.2678520913 7.2886261673 3 0.3147933070 8.5659616236 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.843396432734941 @@ 3 2 -7.765049195578840 @@ 3 3 -7.718107979854508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5478 % Double Excitation Contribution : 4.4522 % ||T1||/||T2|| : 4.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.758951 | | 3 1 | 2 2 | 26 | | -0.561174 | | 3 1 | 3 2 | 27 | | -0.195832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068277 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.060735 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063293 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062769 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.045949 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.050382 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.045506 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5999 % Double Excitation Contribution : 4.4001 % ||T1||/||T2|| : 4.6612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.603978 | | 3 1 | 2 2 | 26 | | 0.719058 | | 3 1 | 4 2 | 28 | | 0.255965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057348 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.047229 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.045707 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.051705 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061347 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.042901 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.057835 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.059206 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054140 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057991 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195550 Printed all double excitations greater than 0.041953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9628 % Double Excitation Contribution : 4.0372 % ||T1||/||T2|| : 4.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.948649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.062238 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.049531 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.060106 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.068321 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088402 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.058775 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.050085 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.041679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040186 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1704582374 4.6384045884 2 0.2608613944 7.0983996290 3 0.3031329774 8.2486679151 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.862443049504509 @@ 3 2 -7.772039892443846 @@ 3 3 -7.729768309445417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4428 % Double Excitation Contribution (+/-): 0.0058 % / 0.5515 % ||T1||/||T2|| : 13.3587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.666111 | | 3 1 | 2 2 | 26 | | -0.610363 | | 3 1 | 3 2 | 27 | | -0.319946 | | 3 1 | 4 2 | 28 | | -0.231978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.021049 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.020177 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020614 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024385 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017872 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9606 % Double Excitation Contribution (+/-): 0.0044 % / 1.0350 % ||T1||/||T2|| : 9.7575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.731070 | | 3 1 | 2 2 | 26 | | 0.568867 | | 3 1 | 3 2 | 27 | | 0.216603 | | 3 1 | 4 2 | 28 | | 0.260421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033414 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.020997 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.032421 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031691 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037223 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.026736 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.021925 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1694 % Double Excitation Contribution (+/-): 0.0044 % / 0.8262 % ||T1||/||T2|| : 10.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.407027 | | 3 1 | 3 2 | 27 | | 0.880978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018818 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021098 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031814 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.029078 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.027300 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029272 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018227 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3123769728 8.5002098250 2 0.5730082304 15.5923471142 3 0.5950962153 16.1933917568 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.720524314066956 @@ 4 2 -7.459893056411295 @@ 4 3 -7.437805071546425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6201 % Double Excitation Contribution : 4.3799 % ||T1||/||T2|| : 4.6724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.967519 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.079743 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.046759 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.072471 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.079074 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.078243 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.058730 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043210 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.045770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0997 % Double Excitation Contribution : 4.9003 % ||T1||/||T2|| : 4.4053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.798055 | | 4 1 | 3 2 | 14 | | 0.536888 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.045642 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.061470 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.058665 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.058064 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057691 | | 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.044397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195038 Printed all double excitations greater than 0.044273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6555 % Double Excitation Contribution : 4.3445 % ||T1||/||T2|| : 4.6923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.552291 | | 4 1 | 3 2 | 14 | | 0.803246 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.044340 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.048661 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.044872 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.042767 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.047968 | | 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | -0.045813 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.052184 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059829 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.042910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195607 Printed all double excitations greater than 0.041687 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3132374291 8.5236240311 2 0.5729145590 15.5897981847 3 0.5938375950 16.1591429566 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.719663857798825 @@ 4 2 -7.459986727850342 @@ 4 3 -7.439063691830776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1176 % Double Excitation Contribution (+/-): 0.0040 % / 0.8784 % ||T1||/||T2|| : 10.5988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.984034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.035554 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.021791 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.033391 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.033997 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038828 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.028212 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022097 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.022506 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.019790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2102 % Double Excitation Contribution (+/-): 0.0046 % / 0.7852 % ||T1||/||T2|| : 11.2074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.740849 | | 4 1 | 3 2 | 14 | | 0.644068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.025766 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.023893 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025023 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025397 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.018561 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1956 % Double Excitation Contribution (+/-): 0.0047 % / 0.7998 % ||T1||/||T2|| : 11.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.653095 | | 4 1 | 3 2 | 14 | | 0.747831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.024876 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.023187 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023762 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024720 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022672 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.021516 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.020999 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023621 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.018684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017938 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0329012868590564 Iter. 1: Coupled cluster CCSD energy : -8.0413504072364628 Iter. 2: Coupled cluster CCSD energy : -8.0445380253979835 Iter. 3: Coupled cluster CCSD energy : -8.0445319927719723 Iter. 4: Coupled cluster CCSD energy : -8.0445001390159394 Iter. 5: Coupled cluster CCSD energy : -8.0445258197068661 Iter. 6: Coupled cluster CCSD energy : -8.0445336621988819 Iter. 7: Coupled cluster CCSD energy : -8.0445323118507872 Iter. 8: Coupled cluster CCSD energy : -8.0445326398395078 Iter. 9: Coupled cluster CCSD energy : -8.0445326489961086 CCSD energy converged to within 0.10D-07 is -8.044532648996 Final 2-norm of the CC vector function: 8.90458783D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9735657360 Total RSTAR energy: -8.0329012869 Total CCSD energy: -8.0445326490 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1446646265 3.9365247344 2 0.2318911055 6.3100779675 3 0.2499786615 6.8022654025 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.899868022453918 @@ 1 2 -7.812641543462963 @@ 1 3 -7.794553987491459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5913 % Double Excitation Contribution : 8.4087 % ||T1||/||T2|| : 3.3004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.809591 | | 1 1 | 3 2 | 47 | | 0.451732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.080181 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.124600 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083708 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100158 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063352 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.071335 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.191407 Printed all double excitations greater than 0.057995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7288 % Double Excitation Contribution : 8.2712 % ||T1||/||T2|| : 3.3302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.899117 | | 1 1 | 6 2 | 50 | | 0.206527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.098522 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.086598 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.093299 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123715 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086858 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.062324 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.078573 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.062632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191550 Printed all double excitations greater than 0.057520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6818 % Double Excitation Contribution : 7.3182 % ||T1||/||T2|| : 3.5587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.481244 | | 1 1 | 3 2 | 47 | | 0.777923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.058218 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.076895 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.079365 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.108638 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065335 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.065781 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.063351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.192543 Printed all double excitations greater than 0.054104 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1319032549 3.5892701488 2 0.2185437037 5.9468766867 3 0.2455890697 6.6828185323 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.912629394051796 @@ 1 2 -7.825988945343879 @@ 1 3 -7.798943579335287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7779 % Double Excitation Contribution (+/-): 0.0103 % / 1.2117 % ||T1||/||T2|| : 8.9905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.799610 | | 1 1 | 3 2 | 47 | | 0.503270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022704 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033995 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.039145 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031657 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.028975 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028007 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.025971 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.026023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4080 % Double Excitation Contribution (+/-): 0.0035 % / 1.5885 % ||T1||/||T2|| : 7.8623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.872160 | | 1 1 | 4 2 | 48 | | -0.244276 | | 1 1 | 6 2 | 50 | | 0.201420 | | 1 1 | 7 2 | 51 | | 0.284827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044275 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039583 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035141 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047896 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037862 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029759 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.036763 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.029854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9850 % Double Excitation Contribution (+/-): 0.0056 % / 2.0094 % ||T1||/||T2|| : 6.9734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.570202 | | 1 1 | 3 2 | 47 | | 0.719525 | | 1 1 | 6 2 | 50 | | -0.261249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064581 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033612 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.045824 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.031010 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035831 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.030600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197975 Printed all double excitations greater than 0.028390 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812901833 4.9331568318 2 0.2618816486 7.1261621565 3 0.3068139161 8.3488313528 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.863242465678020 @@ 2 2 -7.782651000436055 @@ 2 3 -7.737718732863649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1910 % Double Excitation Contribution : 8.8090 % ||T1||/||T2|| : 3.2175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.729337 | | 2 1 | 2 2 | 26 | | -0.557990 | | 2 1 | 3 2 | 27 | | -0.202632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076901 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.076303 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076313 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091047 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063873 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060099 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061222 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063228 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061657 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062300 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.065665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190988 Printed all double excitations greater than 0.059360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9016 % Double Excitation Contribution : 8.0984 % ||T1||/||T2|| : 3.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.609970 | | 2 1 | 2 2 | 26 | | 0.687973 | | 2 1 | 4 2 | 28 | | 0.254494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059653 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.058664 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.059669 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081798 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060302 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069798 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.072760 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069705 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081928 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057257 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191731 Printed all double excitations greater than 0.056915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6873 % Double Excitation Contribution : 8.3127 % ||T1||/||T2|| : 3.3211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086081 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.059541 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.089069 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093012 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126869 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.086885 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065173 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.085066 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.068415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191507 Printed all double excitations greater than 0.057663 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1648772889 4.4865392564 2 0.2558750171 6.9627133993 3 0.2964052876 8.0655981625 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.879655360071173 @@ 2 2 -7.788657631922250 @@ 2 3 -7.748127361403558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.0078 % / 1.5468 % ||T1||/||T2|| : 7.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.666541 | | 2 1 | 2 2 | 26 | | -0.609608 | | 2 1 | 3 2 | 27 | | -0.310691 | | 2 1 | 4 2 | 28 | | -0.228876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030256 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.030584 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030319 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038308 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027324 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025643 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025313 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.025621 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025404 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0198 % Double Excitation Contribution (+/-): 0.0053 % / 1.9750 % ||T1||/||T2|| : 7.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.722219 | | 2 1 | 2 2 | 26 | | 0.575618 | | 2 1 | 3 2 | 27 | | 0.201319 | | 2 1 | 4 2 | 28 | | 0.266530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036515 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037919 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036957 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048982 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035763 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033636 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0838 % Double Excitation Contribution (+/-): 0.0049 % / 1.9113 % ||T1||/||T2|| : 7.1544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.379556 | | 2 1 | 3 2 | 27 | | 0.886553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.027814 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044084 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.043243 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039453 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049009 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.037844 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031191 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034014 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.028052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.027686 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812901833 4.9331568318 2 0.2618816486 7.1261621565 3 0.3068139161 8.3488313528 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.863242465678021 @@ 3 2 -7.782651000436055 @@ 3 3 -7.737718732863636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1910 % Double Excitation Contribution : 8.8090 % ||T1||/||T2|| : 3.2175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.729337 | | 3 1 | 2 2 | 26 | | -0.557990 | | 3 1 | 3 2 | 27 | | -0.202632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076901 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.076303 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076313 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091047 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063873 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060099 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061222 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063228 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061657 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062300 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.065665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190988 Printed all double excitations greater than 0.059360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9016 % Double Excitation Contribution : 8.0984 % ||T1||/||T2|| : 3.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.609970 | | 3 1 | 2 2 | 26 | | 0.687973 | | 3 1 | 4 2 | 28 | | 0.254494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059653 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.058664 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.059669 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081798 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060302 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069798 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.072760 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069705 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081928 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057257 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191731 Printed all double excitations greater than 0.056915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6873 % Double Excitation Contribution : 8.3127 % ||T1||/||T2|| : 3.3211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086081 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.059541 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.089069 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093012 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126869 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.086885 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065173 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.085066 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.068415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191507 Printed all double excitations greater than 0.057663 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1648772889 4.4865392564 2 0.2558750171 6.9627133993 3 0.2964052876 8.0655981625 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.879655360071173 @@ 3 2 -7.788657631922251 @@ 3 3 -7.748127361403547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.0078 % / 1.5468 % ||T1||/||T2|| : 7.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.666541 | | 3 1 | 2 2 | 26 | | -0.609608 | | 3 1 | 3 2 | 27 | | -0.310691 | | 3 1 | 4 2 | 28 | | -0.228876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030256 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.030584 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030319 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038308 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027324 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025643 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025313 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.025621 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025404 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0198 % Double Excitation Contribution (+/-): 0.0053 % / 1.9750 % ||T1||/||T2|| : 7.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.722219 | | 3 1 | 2 2 | 26 | | 0.575618 | | 3 1 | 3 2 | 27 | | 0.201319 | | 3 1 | 4 2 | 28 | | 0.266530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036515 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037919 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036957 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048982 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035763 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033636 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0838 % Double Excitation Contribution (+/-): 0.0049 % / 1.9113 % ||T1||/||T2|| : 7.1544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.379556 | | 3 1 | 3 2 | 27 | | 0.886553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.027814 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044084 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.043243 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039453 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049009 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.037844 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031191 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034014 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.028052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.027686 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3055360536 8.3140589458 2 0.5546444766 15.0926439515 3 0.5817113817 15.8291719076 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.738996595347606 @@ 4 2 -7.489888172441617 @@ 4 3 -7.462821267266269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6871 % Double Excitation Contribution : 8.3129 % ||T1||/||T2|| : 3.3211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094660 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.094895 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095303 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117478 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083651 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073907 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.079584 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.066214 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.058644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191507 Printed all double excitations greater than 0.057664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.5284 % Double Excitation Contribution : 30.4716 % ||T1||/||T2|| : 1.5105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.523878 | | 4 1 | 3 2 | 14 | | 0.627465 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.134779 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.134779 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.173114 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.145883 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.145883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8815 Printed all single excitations greater than 0.166767 Printed all double excitations greater than 0.110402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7469 % Double Excitation Contribution : 17.2531 % ||T1||/||T2|| : 2.1900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.794517 | | 4 1 | 3 2 | 14 | | 0.438509 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.089667 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.084588 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.089667 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.084248 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.091633 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.084588 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.091633 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.090445 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.087303 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.086846 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.086482 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.097844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.181931 Printed all double excitations greater than 0.083074 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3053345666 8.3085762033 2 0.5647782868 15.3683989567 3 0.5853155084 15.9272451828 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.739198082432501 @@ 4 2 -7.479754362155878 @@ 4 3 -7.459217140607530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9366 % Double Excitation Contribution (+/-): 0.0044 % / 2.0590 % ||T1||/||T2|| : 6.8893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977803 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.048084 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.048401 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.047988 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060229 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042806 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038163 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.040731 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.034095 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.030327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0071 % Double Excitation Contribution (+/-): 0.0057 % / 1.9872 % ||T1||/||T2|| : 7.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.750574 | | 4 1 | 3 2 | 14 | | 0.622560 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036778 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.036690 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.036840 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042950 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029738 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030681 | | 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028389 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029147 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.028754 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028418 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9415 % Double Excitation Contribution (+/-): 0.0054 % / 2.0531 % ||T1||/||T2|| : 6.8978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.630276 | | 4 1 | 3 2 | 14 | | 0.758708 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031471 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031542 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.031974 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037851 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035590 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.035630 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034410 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044034 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031552 | | 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.029348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028695 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0445326489961086 Iter. 1: Coupled cluster CC3 energy : -8.0446553355213535 Iter. 2: Coupled cluster CC3 energy : -8.0446757118891128 Iter. 3: Coupled cluster CC3 energy : -8.0446830425571942 Iter. 4: Coupled cluster CC3 energy : -8.0446845768799218 Iter. 5: Coupled cluster CC3 energy : -8.0446845949309171 Iter. 6: Coupled cluster CC3 energy : -8.0446844970536198 Iter. 7: Coupled cluster CC3 energy : -8.0446845011300834 CC3 energy converged to within 0.10D-07 is -8.044684501130 Final 2-norm of the CC vector function: 1.57842446D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9735657360 Total RSTAR energy: -8.0445326490 Total CC3 energy: -8.0446845011 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.249979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1443637238 3.9283367542 2 0.2318166514 6.3080519678 3 0.2498768819 6.7994958384 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.900320777334981 @@ 1 2 -7.812867849720831 @@ 1 3 -7.794807619234631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3886 % Double Excitation Contribution : 8.6114 % ||T1||/||T2|| : 3.2577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.808190 | | 1 1 | 3 2 | 47 | | 0.451846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.081363 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126630 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084479 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101294 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063410 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.072273 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191195 Printed all double excitations greater than 0.058690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6226 % Double Excitation Contribution : 8.3774 % ||T1||/||T2|| : 3.3071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.898505 | | 1 1 | 6 2 | 50 | | 0.206574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099615 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.087593 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.093879 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124518 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087111 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.062837 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.078946 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.062672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191439 Printed all double excitations greater than 0.057887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5667 % Double Excitation Contribution : 7.4333 % ||T1||/||T2|| : 3.5289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.482230 | | 1 1 | 3 2 | 47 | | 0.776556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.058627 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.077907 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.080002 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.109683 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065438 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.066541 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.063773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.192423 Printed all double excitations greater than 0.054528 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= 0.249877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144364 3.928337 2 0.231817 6.308052 3 0.249877 6.799496 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 -7.794807617004524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3886 % Double Excitation Contribution : 8.6114 % ||T1||/||T2|| : 3.2577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.808190 | | 1 1 | 3 2 | 47 | | 0.451846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.081363 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126630 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084479 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101294 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063410 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.072273 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191195 Printed all double excitations greater than 0.058690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6226 % Double Excitation Contribution : 8.3774 % ||T1||/||T2|| : 3.3071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.898505 | | 1 1 | 6 2 | 50 | | 0.206574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099615 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.087593 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.093879 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124518 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087111 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.062837 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.078946 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.062672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191439 Printed all double excitations greater than 0.057887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5667 % Double Excitation Contribution : 7.4333 % ||T1||/||T2|| : 3.5289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.482230 | | 1 1 | 3 2 | 47 | | 0.776556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.058627 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.077907 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.080002 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.109683 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065438 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.066541 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.063773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.192423 Printed all double excitations greater than 0.054528 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= 0.231817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144365 3.928366 2 0.231817 6.308064 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 -7.812867414644577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3886 % Double Excitation Contribution : 8.6114 % ||T1||/||T2|| : 3.2577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.808190 | | 1 1 | 3 2 | 47 | | 0.451846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.081363 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126630 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084479 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101294 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063410 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.072273 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191195 Printed all double excitations greater than 0.058690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6226 % Double Excitation Contribution : 8.3774 % ||T1||/||T2|| : 3.3071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.898505 | | 1 1 | 6 2 | 50 | | 0.206574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099615 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.087593 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.093879 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124518 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087111 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.062837 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.078946 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.062672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191439 Printed all double excitations greater than 0.057887 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144370 3.928506 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.900314575207096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3886 % Double Excitation Contribution : 8.6114 % ||T1||/||T2|| : 3.2577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.808190 | | 1 1 | 3 2 | 47 | | 0.451846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.081363 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126630 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084479 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101294 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063410 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.072273 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191195 Printed all double excitations greater than 0.058690 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.245589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1318874085 3.5888389442 2 0.2185293571 5.9464862985 3 0.2455354387 6.6813591591 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.912797092663784 @@ 1 2 -7.826155143983427 @@ 1 3 -7.799149062448993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7533 % Double Excitation Contribution (+/-): 0.0108 % / 1.2359 % ||T1||/||T2|| : 8.9002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.799502 | | 1 1 | 3 2 | 47 | | 0.503280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023002 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034415 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.039472 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031918 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029267 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028142 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.026114 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.026217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3818 % Double Excitation Contribution (+/-): 0.0037 % / 1.6146 % ||T1||/||T2|| : 7.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.872204 | | 1 1 | 4 2 | 48 | | -0.244316 | | 1 1 | 6 2 | 50 | | 0.201543 | | 1 1 | 7 2 | 51 | | 0.284685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044840 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040183 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035379 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048328 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037955 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030069 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.036991 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.029874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9518 % Double Excitation Contribution (+/-): 0.0059 % / 2.0423 % ||T1||/||T2|| : 6.9155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.570307 | | 1 1 | 3 2 | 47 | | 0.719461 | | 1 1 | 6 2 | 50 | | -0.261065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.065427 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033791 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.046233 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.031318 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.036090 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.030789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.028623 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= 0.245535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131887 3.588839 2 0.218529 5.946486 3 0.245535 6.681359 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 -7.799149063813380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7533 % Double Excitation Contribution (+/-): 0.0108 % / 1.2359 % ||T1||/||T2|| : 8.9002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.799502 | | 1 1 | 3 2 | 47 | | 0.503280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023002 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034415 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.039472 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031918 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029267 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028142 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.026114 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.026217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3818 % Double Excitation Contribution (+/-): 0.0037 % / 1.6146 % ||T1||/||T2|| : 7.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.872204 | | 1 1 | 4 2 | 48 | | -0.244316 | | 1 1 | 6 2 | 50 | | 0.201543 | | 1 1 | 7 2 | 51 | | 0.284685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044840 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040183 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035379 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048328 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037955 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030069 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.036991 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.029874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9518 % Double Excitation Contribution (+/-): 0.0059 % / 2.0423 % ||T1||/||T2|| : 6.9155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.570307 | | 1 1 | 3 2 | 47 | | 0.719461 | | 1 1 | 6 2 | 50 | | -0.261065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.065427 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033791 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.046233 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.031318 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.036090 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.030789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.028623 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= 0.218529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131887 3.588819 2 0.218529 5.946473 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 -7.826155637598443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7533 % Double Excitation Contribution (+/-): 0.0108 % / 1.2359 % ||T1||/||T2|| : 8.9002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.799502 | | 1 1 | 3 2 | 47 | | 0.503280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023002 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034415 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.039472 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031918 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029267 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028142 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.026114 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.026217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3818 % Double Excitation Contribution (+/-): 0.0037 % / 1.6146 % ||T1||/||T2|| : 7.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.872204 | | 1 1 | 4 2 | 48 | | -0.244317 | | 1 1 | 6 2 | 50 | | 0.201543 | | 1 1 | 7 2 | 51 | | 0.284685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044840 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040183 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035379 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048328 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037955 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030069 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.036991 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.029874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025442 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131884 3.588756 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.912800146057259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7533 % Double Excitation Contribution (+/-): 0.0108 % / 1.2359 % ||T1||/||T2|| : 8.9002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.799502 | | 1 1 | 3 2 | 47 | | 0.503280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023002 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034415 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.039472 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031918 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029267 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028142 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.026114 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.026217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022331 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.306814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811180249 4.9284721637 2 0.2617786983 7.1233607386 3 0.3067466722 8.3470015527 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.863566476200598 @@ 2 2 -7.782905802786648 @@ 2 3 -7.737937828918213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0389 % Double Excitation Contribution : 8.9611 % ||T1||/||T2|| : 3.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.728111 | | 2 1 | 2 2 | 26 | | -0.558084 | | 2 1 | 3 2 | 27 | | -0.202602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077237 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076777 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091684 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063963 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060625 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061479 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064252 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062626 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.190829 Printed all double excitations greater than 0.059870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7723 % Double Excitation Contribution : 8.2277 % ||T1||/||T2|| : 3.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.610449 | | 2 1 | 2 2 | 26 | | 0.686617 | | 2 1 | 4 2 | 28 | | 0.254557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060359 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.059381 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060053 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082434 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060547 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.070785 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.073722 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070205 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082521 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5762 % Double Excitation Contribution : 8.4238 % ||T1||/||T2|| : 3.2971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.087138 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.059838 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.090127 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093576 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127744 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087111 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065724 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.085478 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.068442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.191391 Printed all double excitations greater than 0.058047 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= 0.306747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181118 4.928472 2 0.261779 7.123361 3 0.306747 8.347002 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 -7.737937827158929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0389 % Double Excitation Contribution : 8.9611 % ||T1||/||T2|| : 3.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.728111 | | 2 1 | 2 2 | 26 | | -0.558084 | | 2 1 | 3 2 | 27 | | -0.202602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077237 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076777 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091684 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063963 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060625 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061479 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064252 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062626 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.190829 Printed all double excitations greater than 0.059870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7723 % Double Excitation Contribution : 8.2277 % ||T1||/||T2|| : 3.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.610449 | | 2 1 | 2 2 | 26 | | 0.686617 | | 2 1 | 4 2 | 28 | | 0.254557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060359 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.059381 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060053 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082434 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060547 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.070785 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.073722 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070205 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082521 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5762 % Double Excitation Contribution : 8.4238 % ||T1||/||T2|| : 3.2971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.087138 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.059838 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.090127 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093576 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127744 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087111 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065724 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.085478 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.068442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.191391 Printed all double excitations greater than 0.058047 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= 0.261779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181120 4.928530 2 0.261780 7.123402 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.782904294852376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0389 % Double Excitation Contribution : 8.9611 % ||T1||/||T2|| : 3.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.728117 | | 2 1 | 2 2 | 26 | | -0.558077 | | 2 1 | 3 2 | 27 | | -0.202601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077238 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076778 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091685 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063964 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060626 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061480 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064251 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062625 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.190829 Printed all double excitations greater than 0.059870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7723 % Double Excitation Contribution : 8.2277 % ||T1||/||T2|| : 3.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.610442 | | 2 1 | 2 2 | 26 | | 0.686622 | | 2 1 | 4 2 | 28 | | 0.254559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060358 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.059381 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060052 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082433 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060547 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.070785 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.073723 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070205 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082522 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057368 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181124 4.928631 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.863560650976106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0389 % Double Excitation Contribution : 8.9611 % ||T1||/||T2|| : 3.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.728117 | | 2 1 | 2 2 | 26 | | -0.558077 | | 2 1 | 3 2 | 27 | | -0.202601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077238 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076778 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091685 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063964 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060626 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061480 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064251 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062625 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.190829 Printed all double excitations greater than 0.059870 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.296405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1648217024 4.4850266690 2 0.2558206610 6.9612342964 3 0.2963582912 8.0643193261 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.879862798772456 @@ 2 2 -7.788863840090593 @@ 2 3 -7.748326209912119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4159 % Double Excitation Contribution (+/-): 0.0082 % / 1.5759 % ||T1||/||T2|| : 7.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.666291 | | 2 1 | 2 2 | 26 | | -0.609674 | | 2 1 | 3 2 | 27 | | -0.310489 | | 2 1 | 4 2 | 28 | | -0.229083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038630 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9881 % Double Excitation Contribution (+/-): 0.0056 % / 2.0064 % ||T1||/||T2|| : 6.9788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.722253 | | 2 1 | 2 2 | 26 | | 0.575482 | | 2 1 | 3 2 | 27 | | 0.200758 | | 2 1 | 4 2 | 28 | | 0.266609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036970 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038382 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037182 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049346 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035863 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033820 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0515 % Double Excitation Contribution (+/-): 0.0052 % / 1.9433 % ||T1||/||T2|| : 7.0938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.378716 | | 2 1 | 3 2 | 27 | | 0.886724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028083 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044663 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.043798 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039709 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049407 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.037949 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031488 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034207 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.028067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027918 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= 0.296358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164822 4.485027 2 0.255821 6.961234 3 0.296358 8.064319 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 -7.748326210992530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4159 % Double Excitation Contribution (+/-): 0.0082 % / 1.5759 % ||T1||/||T2|| : 7.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.666291 | | 2 1 | 2 2 | 26 | | -0.609674 | | 2 1 | 3 2 | 27 | | -0.310489 | | 2 1 | 4 2 | 28 | | -0.229083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038630 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9881 % Double Excitation Contribution (+/-): 0.0056 % / 2.0064 % ||T1||/||T2|| : 6.9788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.722253 | | 2 1 | 2 2 | 26 | | 0.575482 | | 2 1 | 3 2 | 27 | | 0.200758 | | 2 1 | 4 2 | 28 | | 0.266609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036970 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038382 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037182 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049346 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035863 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033820 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0515 % Double Excitation Contribution (+/-): 0.0052 % / 1.9433 % ||T1||/||T2|| : 7.0938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.378716 | | 2 1 | 3 2 | 27 | | 0.886724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028083 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044663 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.043798 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039709 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049407 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.037949 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031488 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034207 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.028067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027918 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= 0.255821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164821 4.485010 2 0.255820 6.961212 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.788864673274845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4159 % Double Excitation Contribution (+/-): 0.0082 % / 1.5759 % ||T1||/||T2|| : 7.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.666293 | | 2 1 | 2 2 | 26 | | -0.609673 | | 2 1 | 3 2 | 27 | | -0.310489 | | 2 1 | 4 2 | 28 | | -0.229083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038631 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9881 % Double Excitation Contribution (+/-): 0.0056 % / 2.0064 % ||T1||/||T2|| : 6.9788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.722251 | | 2 1 | 2 2 | 26 | | 0.575484 | | 2 1 | 3 2 | 27 | | 0.200759 | | 2 1 | 4 2 | 28 | | 0.266610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036970 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038382 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037182 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049346 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035863 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033820 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028369 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164820 4.484973 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.879864771955053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4159 % Double Excitation Contribution (+/-): 0.0082 % / 1.5759 % ||T1||/||T2|| : 7.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.666293 | | 2 1 | 2 2 | 26 | | -0.609673 | | 2 1 | 3 2 | 27 | | -0.310489 | | 2 1 | 4 2 | 28 | | -0.229083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038631 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025172 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.306814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811180249 4.9284721637 2 0.2617786983 7.1233607386 3 0.3067466722 8.3470015527 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.863566476200598 @@ 3 2 -7.782905802786646 @@ 3 3 -7.737937828918217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0389 % Double Excitation Contribution : 8.9611 % ||T1||/||T2|| : 3.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.728111 | | 3 1 | 2 2 | 26 | | -0.558084 | | 3 1 | 3 2 | 27 | | -0.202602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077237 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076777 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091684 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063963 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060625 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061479 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064252 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062626 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.190829 Printed all double excitations greater than 0.059870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7723 % Double Excitation Contribution : 8.2277 % ||T1||/||T2|| : 3.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.610449 | | 3 1 | 2 2 | 26 | | 0.686617 | | 3 1 | 4 2 | 28 | | 0.254557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060359 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.059381 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060053 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082434 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060547 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.070785 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.073722 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070205 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082521 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5762 % Double Excitation Contribution : 8.4238 % ||T1||/||T2|| : 3.2971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.087138 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.059838 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.090127 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093576 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127744 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087111 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065724 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.085478 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.068442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.191391 Printed all double excitations greater than 0.058047 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= 0.306747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181118 4.928472 2 0.261779 7.123361 3 0.306747 8.347002 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 -7.737937827158932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0389 % Double Excitation Contribution : 8.9611 % ||T1||/||T2|| : 3.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.728111 | | 3 1 | 2 2 | 26 | | -0.558084 | | 3 1 | 3 2 | 27 | | -0.202602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077237 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076777 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091684 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063963 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060625 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061479 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064252 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062626 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.190829 Printed all double excitations greater than 0.059870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7723 % Double Excitation Contribution : 8.2277 % ||T1||/||T2|| : 3.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.610449 | | 3 1 | 2 2 | 26 | | 0.686617 | | 3 1 | 4 2 | 28 | | 0.254557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060359 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.059381 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060053 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082434 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060547 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.070785 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.073722 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070205 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082521 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5762 % Double Excitation Contribution : 8.4238 % ||T1||/||T2|| : 3.2971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.087138 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.059838 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.090127 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093576 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127744 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087111 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065724 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.085478 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.068442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.191391 Printed all double excitations greater than 0.058047 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= 0.261779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181120 4.928530 2 0.261780 7.123402 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.782904294852374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0389 % Double Excitation Contribution : 8.9611 % ||T1||/||T2|| : 3.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.728117 | | 3 1 | 2 2 | 26 | | -0.558077 | | 3 1 | 3 2 | 27 | | -0.202601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077238 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076778 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091685 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063964 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060626 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061480 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064251 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062625 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.190829 Printed all double excitations greater than 0.059870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7723 % Double Excitation Contribution : 8.2277 % ||T1||/||T2|| : 3.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.610442 | | 3 1 | 2 2 | 26 | | 0.686622 | | 3 1 | 4 2 | 28 | | 0.254559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060358 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.059381 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060052 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082433 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060547 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.070785 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.073723 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070205 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082522 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057368 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181124 4.928631 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.863560650976106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0389 % Double Excitation Contribution : 8.9611 % ||T1||/||T2|| : 3.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.728117 | | 3 1 | 2 2 | 26 | | -0.558077 | | 3 1 | 3 2 | 27 | | -0.202601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077238 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076778 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091685 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063964 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060626 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061480 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064251 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062625 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.190829 Printed all double excitations greater than 0.059870 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.296405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1648217024 4.4850266690 2 0.2558206610 6.9612342964 3 0.2963582912 8.0643193261 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.879862798772456 @@ 3 2 -7.788863840090590 @@ 3 3 -7.748326209912125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4159 % Double Excitation Contribution (+/-): 0.0082 % / 1.5759 % ||T1||/||T2|| : 7.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.666291 | | 3 1 | 2 2 | 26 | | -0.609674 | | 3 1 | 3 2 | 27 | | -0.310489 | | 3 1 | 4 2 | 28 | | -0.229083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038630 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9881 % Double Excitation Contribution (+/-): 0.0056 % / 2.0064 % ||T1||/||T2|| : 6.9788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.722253 | | 3 1 | 2 2 | 26 | | 0.575482 | | 3 1 | 3 2 | 27 | | 0.200758 | | 3 1 | 4 2 | 28 | | 0.266609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036970 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038382 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037182 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049346 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035863 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033820 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0515 % Double Excitation Contribution (+/-): 0.0052 % / 1.9433 % ||T1||/||T2|| : 7.0938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.378716 | | 3 1 | 3 2 | 27 | | 0.886724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028083 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044663 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.043798 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039709 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049407 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.037949 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031488 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034207 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.028067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027918 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= 0.296358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164822 4.485027 2 0.255821 6.961234 3 0.296358 8.064319 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 -7.748326210992535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4159 % Double Excitation Contribution (+/-): 0.0082 % / 1.5759 % ||T1||/||T2|| : 7.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.666291 | | 3 1 | 2 2 | 26 | | -0.609674 | | 3 1 | 3 2 | 27 | | -0.310489 | | 3 1 | 4 2 | 28 | | -0.229083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038630 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9881 % Double Excitation Contribution (+/-): 0.0056 % / 2.0064 % ||T1||/||T2|| : 6.9788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.722253 | | 3 1 | 2 2 | 26 | | 0.575482 | | 3 1 | 3 2 | 27 | | 0.200758 | | 3 1 | 4 2 | 28 | | 0.266609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036970 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038382 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037182 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049346 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035863 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033820 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0515 % Double Excitation Contribution (+/-): 0.0052 % / 1.9433 % ||T1||/||T2|| : 7.0938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.378716 | | 3 1 | 3 2 | 27 | | 0.886724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028083 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044663 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.043798 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039709 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049407 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.037949 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031488 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034207 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.028067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198042 Printed all double excitations greater than 0.027918 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= 0.255821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164821 4.485010 2 0.255820 6.961212 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.788864673274842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4159 % Double Excitation Contribution (+/-): 0.0082 % / 1.5759 % ||T1||/||T2|| : 7.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.666293 | | 3 1 | 2 2 | 26 | | -0.609673 | | 3 1 | 3 2 | 27 | | -0.310489 | | 3 1 | 4 2 | 28 | | -0.229083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038631 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9881 % Double Excitation Contribution (+/-): 0.0056 % / 2.0064 % ||T1||/||T2|| : 6.9788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.722251 | | 3 1 | 2 2 | 26 | | 0.575484 | | 3 1 | 3 2 | 27 | | 0.200759 | | 3 1 | 4 2 | 28 | | 0.266610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036970 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038382 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037182 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049346 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035863 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033820 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028369 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164820 4.484973 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.879864771955053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4159 % Double Excitation Contribution (+/-): 0.0082 % / 1.5759 % ||T1||/||T2|| : 7.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.666293 | | 3 1 | 2 2 | 26 | | -0.609673 | | 3 1 | 3 2 | 27 | | -0.310489 | | 3 1 | 4 2 | 28 | | -0.229083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038631 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025172 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.581711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3054629331 8.3120692348 2 0.5530201935 15.0484449607 3 0.5810537453 15.8112767099 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.739221568018690 @@ 4 2 -7.491664307648867 @@ 4 3 -7.463630755834923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5636 % Double Excitation Contribution : 8.4364 % ||T1||/||T2|| : 3.2945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946134 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095844 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.096058 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095894 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118359 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083851 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.074571 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.079969 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.066233 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.058978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1086 % Double Excitation Contribution : 34.8914 % ||T1||/||T2|| : 1.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.496589 | | 4 1 | 3 2 | 14 | | 0.615062 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.150460 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.150460 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189997 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.157863 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.157863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8696 Printed all single excitations greater than 0.161380 Printed all double excitations greater than 0.118138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8607 % Double Excitation Contribution : 19.1393 % ||T1||/||T2|| : 2.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.810038 | | 4 1 | 3 2 | 14 | | 0.385252 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.091109 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.101780 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.092165 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.101780 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.094354 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.097803 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.092165 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.097803 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.091570 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.091218 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.090552 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.089596 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.100929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.179845 Printed all double excitations greater than 0.087497 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= 0.581054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305463 8.312070 2 0.553020 15.048452 3 0.581054 15.811280 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 -7.463630647557101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5636 % Double Excitation Contribution : 8.4364 % ||T1||/||T2|| : 3.2945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946134 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095844 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.096058 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095894 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118359 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083851 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.074571 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.079969 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.066233 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.058978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1088 % Double Excitation Contribution : 34.8912 % ||T1||/||T2|| : 1.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.496593 | | 4 1 | 3 2 | 14 | | 0.615060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.150460 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.150460 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189996 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.157863 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.157863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8696 Printed all single excitations greater than 0.161380 Printed all double excitations greater than 0.118138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8606 % Double Excitation Contribution : 19.1394 % ||T1||/||T2|| : 2.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.810035 | | 4 1 | 3 2 | 14 | | 0.385255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.091110 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.101781 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.092166 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.101781 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.094355 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.097804 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.092166 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.097804 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.091570 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.091217 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.090552 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.089596 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.100929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.179845 Printed all double excitations greater than 0.087497 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= 0.553020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305464 8.312093 2 0.553031 15.048739 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.491653497716315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5636 % Double Excitation Contribution : 8.4364 % ||T1||/||T2|| : 3.2945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946135 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095844 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.096058 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095894 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118359 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083851 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.074571 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.079969 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.066233 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.058979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1088 % Double Excitation Contribution : 34.8912 % ||T1||/||T2|| : 1.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.496593 | | 4 1 | 3 2 | 14 | | 0.615061 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.150460 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.150460 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189996 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.157863 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.157863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8696 Printed all single excitations greater than 0.161380 Printed all double excitations greater than 0.118138 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.305464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305471 8.312300 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.739213074481143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5695 % Double Excitation Contribution : 8.4305 % ||T1||/||T2|| : 3.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946166 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095777 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.095998 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095859 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118317 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083841 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.074543 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.079959 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.066235 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.058969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191384 Printed all double excitations greater than 0.058071 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.585316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3052934237 8.3074566487 2 0.5647189760 15.3667850265 3 0.5852456615 15.9253445521 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.739391077443056 @@ 4 2 -7.479965525135267 @@ 4 3 -7.459438839637958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9029 % Double Excitation Contribution (+/-): 0.0048 % / 2.0924 % ||T1||/||T2|| : 6.8326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977636 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.048773 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.049067 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048356 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060729 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042945 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038535 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.040960 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.034125 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.030514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9704 % Double Excitation Contribution (+/-): 0.0060 % / 2.0236 % ||T1||/||T2|| : 6.9478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.751530 | | 4 1 | 3 2 | 14 | | 0.621127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037372 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.037265 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037205 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043397 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029893 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031049 | | 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028600 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029518 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.029105 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028564 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197960 Printed all double excitations greater than 0.028493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9014 % Double Excitation Contribution (+/-): 0.0057 % / 2.0928 % ||T1||/||T2|| : 6.8302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.628572 | | 4 1 | 3 2 | 14 | | 0.759853 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031856 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031907 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032177 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038090 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036070 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.036101 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034679 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044452 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031683 | | 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.029554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197890 Printed all double excitations greater than 0.028973 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= 0.585246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305293 8.307457 2 0.564719 15.366785 3 0.585246 15.925345 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 -7.459438841274287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9029 % Double Excitation Contribution (+/-): 0.0048 % / 2.0924 % ||T1||/||T2|| : 6.8326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977636 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.048773 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.049067 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048356 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060729 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042945 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038535 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.040960 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.034125 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.030514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9704 % Double Excitation Contribution (+/-): 0.0060 % / 2.0236 % ||T1||/||T2|| : 6.9478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.751530 | | 4 1 | 3 2 | 14 | | 0.621127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037372 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.037265 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037205 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043397 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029893 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031049 | | 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028600 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029518 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.029105 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028564 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197960 Printed all double excitations greater than 0.028493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9014 % Double Excitation Contribution (+/-): 0.0057 % / 2.0928 % ||T1||/||T2|| : 6.8302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.628572 | | 4 1 | 3 2 | 14 | | 0.759853 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031856 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031907 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032177 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038090 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036070 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.036101 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034679 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044452 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031683 | | 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.029554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197890 Printed all double excitations greater than 0.028973 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= 0.564719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305293 8.307441 2 0.564719 15.366772 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 -7.479965986255185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9029 % Double Excitation Contribution (+/-): 0.0048 % / 2.0924 % ||T1||/||T2|| : 6.8326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977636 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.048773 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.049067 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048356 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060729 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042945 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038535 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.040960 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.034125 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.030514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9704 % Double Excitation Contribution (+/-): 0.0060 % / 2.0236 % ||T1||/||T2|| : 6.9478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.751530 | | 4 1 | 3 2 | 14 | | 0.621127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037372 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.037265 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037205 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043397 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029893 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031049 | | 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028600 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029518 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.029105 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028564 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197960 Printed all double excitations greater than 0.028493 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.305293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305286 8.307258 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.739398390205584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9029 % Double Excitation Contribution (+/-): 0.0048 % / 2.0924 % ||T1||/||T2|| : 6.8326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977636 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.048773 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.049067 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048356 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060729 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042945 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038535 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.040960 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.034125 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.030514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028963 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9735657360 Total MP2 energy: -8.0328000084 Total CC2 energy: -8.0329012869 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1531596 | 4.16769 | 33614.652 | 96.13 | | ^1A1 | 2 | 0.2385958 | 6.49252 | 52365.721 | 95.79 | | ^1A1 | 3 | 0.2554354 | 6.95075 | 56061.589 | 96.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1355335 | 3.68805 | 29746.165 | 99.48 | | ^3A1 | 2 | 0.2227804 | 6.06216 | 48894.643 | 99.27 | | ^3A1 | 3 | 0.2502706 | 6.81021 | 54928.047 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1895049 | 5.15669 | 41591.508 | 95.55 | | ^1B1 | 2 | 0.2678521 | 7.28863 | 58786.738 | 95.60 | | ^1B1 | 3 | 0.3147933 | 8.56596 | 69089.144 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1704582 | 4.63840 | 37411.258 | 99.44 | | ^3B1 | 2 | 0.2608614 | 7.09840 | 57252.458 | 98.96 | | ^3B1 | 3 | 0.3031330 | 8.24867 | 66529.998 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1895049 | 5.15669 | 41591.508 | 95.55 | | ^1B2 | 2 | 0.2678521 | 7.28863 | 58786.738 | 95.60 | | ^1B2 | 3 | 0.3147933 | 8.56596 | 69089.144 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1704582 | 4.63840 | 37411.258 | 99.44 | | ^3B2 | 2 | 0.2608614 | 7.09840 | 57252.458 | 98.96 | | ^3B2 | 3 | 0.3031330 | 8.24867 | 66529.998 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3123770 | 8.50021 | 68558.820 | 95.62 | | ^1A2 | 2 | 0.5730082 | 15.59235 | 125760.769 | 95.10 | | ^1A2 | 3 | 0.5950962 | 16.19339 | 130608.521 | 95.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3132374 | 8.52362 | 68747.669 | 99.12 | | ^3A2 | 2 | 0.5729146 | 15.58980 | 125740.210 | 99.21 | | ^3A2 | 3 | 0.5938376 | 16.15914 | 130332.286 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8797416617 2 ^1A1 -7.7943055025 3 ^1A1 -7.7774658924 1 ^3A1 -7.8973677869 2 ^3A1 -7.8101208996 3 ^3A1 -7.7826306894 1 ^1B1 -7.8433964327 2 ^1B1 -7.7650491956 3 ^1B1 -7.7181079799 1 ^3B1 -7.8624430495 2 ^3B1 -7.7720398924 3 ^3B1 -7.7297683094 1 ^1B2 -7.8433964327 2 ^1B2 -7.7650491956 3 ^1B2 -7.7181079799 1 ^3B2 -7.8624430495 2 ^3B2 -7.7720398924 3 ^3B2 -7.7297683094 1 ^1A2 -7.7205243141 2 ^1A2 -7.4598930564 3 ^1A2 -7.4378050715 1 ^3A2 -7.7196638578 2 ^3A2 -7.4599867279 3 ^3A2 -7.4390636918 Total SCF energy: -7.9735657360 Total RSTAR energy: -8.0329012869 Total CCSD energy: -8.0445326490 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1446646 | 3.93652 | 31750.215 | 91.59 | | ^1A1 | 2 | 0.2318911 | 6.31008 | 50894.214 | 91.73 | | ^1A1 | 3 | 0.2499787 | 6.80227 | 54863.974 | 92.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1319033 | 3.58927 | 28949.418 | 98.78 | | ^3A1 | 2 | 0.2185437 | 5.94688 | 47964.798 | 98.41 | | ^3A1 | 3 | 0.2455891 | 6.68282 | 53900.570 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1812902 | 4.93316 | 39788.596 | 91.19 | | ^1B1 | 2 | 0.2618816 | 7.12616 | 57476.378 | 91.90 | | ^1B1 | 3 | 0.3068139 | 8.34883 | 67337.871 | 91.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1648773 | 4.48654 | 36186.382 | 98.45 | | ^3B1 | 2 | 0.2558750 | 6.96271 | 56158.075 | 98.02 | | ^3B1 | 3 | 0.2964053 | 8.06560 | 65053.441 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1812902 | 4.93316 | 39788.596 | 91.19 | | ^1B2 | 2 | 0.2618816 | 7.12616 | 57476.378 | 91.90 | | ^1B2 | 3 | 0.3068139 | 8.34883 | 67337.871 | 91.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1648773 | 4.48654 | 36186.382 | 98.45 | | ^3B2 | 2 | 0.2558750 | 6.96271 | 56158.075 | 98.02 | | ^3B2 | 3 | 0.2964053 | 8.06560 | 65053.441 | 98.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3055361 | 8.31406 | 67057.412 | 91.69 | | ^1A2 | 2 | 0.5546445 | 15.09264 | 121730.391 | 69.53 | | ^1A2 | 3 | 0.5817114 | 15.82917 | 127670.890 | 82.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3053346 | 8.30858 | 67013.191 | 97.94 | | ^3A2 | 2 | 0.5647783 | 15.36840 | 123954.505 | 98.01 | | ^3A2 | 3 | 0.5853155 | 15.92725 | 128461.904 | 97.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8998680225 2 ^1A1 -7.8126415435 3 ^1A1 -7.7945539875 1 ^3A1 -7.9126293941 2 ^3A1 -7.8259889453 3 ^3A1 -7.7989435793 1 ^1B1 -7.8632424657 2 ^1B1 -7.7826510004 3 ^1B1 -7.7377187329 1 ^3B1 -7.8796553601 2 ^3B1 -7.7886576319 3 ^3B1 -7.7481273614 1 ^1B2 -7.8632424657 2 ^1B2 -7.7826510004 3 ^1B2 -7.7377187329 1 ^3B2 -7.8796553601 2 ^3B2 -7.7886576319 3 ^3B2 -7.7481273614 1 ^1A2 -7.7389965953 2 ^1A2 -7.4898881724 3 ^1A2 -7.4628212673 1 ^3A2 -7.7391980824 2 ^3A2 -7.4797543622 3 ^3A2 -7.4592171406 Total SCF energy: -7.9735657360 Total RSTAR energy: -8.0445326490 Total CC3 energy: -8.0446845011 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1443699 | 3.92851 | 31685.536 | 91.39 | | ^1A1 | 2 | 0.2318171 | 6.30806 | 50877.969 | 91.62 | | ^1A1 | 3 | 0.2498769 | 6.79950 | 54841.637 | 92.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1318844 | 3.58876 | 28945.270 | 98.75 | | ^3A1 | 2 | 0.2185289 | 5.94647 | 47961.541 | 98.38 | | ^3A1 | 3 | 0.2455354 | 6.68136 | 53888.799 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1811239 | 4.92863 | 39752.090 | 91.04 | | ^1B1 | 2 | 0.2617802 | 7.12340 | 57454.114 | 91.77 | | ^1B1 | 3 | 0.3067467 | 8.34700 | 67323.113 | 91.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1648197 | 4.48497 | 36173.749 | 98.42 | | ^3B1 | 2 | 0.2558198 | 6.96121 | 56145.962 | 97.99 | | ^3B1 | 3 | 0.2963583 | 8.06432 | 65043.126 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1811239 | 4.92863 | 39752.090 | 91.04 | | ^1B2 | 2 | 0.2617802 | 7.12340 | 57454.114 | 91.77 | | ^1B2 | 3 | 0.3067467 | 8.34700 | 67323.113 | 91.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1648197 | 4.48497 | 36173.749 | 98.42 | | ^3B2 | 2 | 0.2558198 | 6.96121 | 56145.962 | 97.99 | | ^3B2 | 3 | 0.2963583 | 8.06432 | 65043.126 | 98.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3054714 | 8.31230 | 67043.228 | 91.57 | | ^1A2 | 2 | 0.5530310 | 15.04874 | 121376.274 | 65.11 | | ^1A2 | 3 | 0.5810539 | 15.81128 | 127526.579 | 80.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3052861 | 8.30726 | 67002.556 | 97.90 | | ^3A2 | 2 | 0.5647185 | 15.36677 | 123941.387 | 97.97 | | ^3A2 | 3 | 0.5852457 | 15.92534 | 128446.574 | 97.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9003145752 2 ^1A1 -7.8128674146 3 ^1A1 -7.7948076170 1 ^3A1 -7.9128001461 2 ^3A1 -7.8261556376 3 ^3A1 -7.7991490638 1 ^1B1 -7.8635606510 2 ^1B1 -7.7829042949 3 ^1B1 -7.7379378272 1 ^3B1 -7.8798647720 2 ^3B1 -7.7888646733 3 ^3B1 -7.7483262110 1 ^1B2 -7.8635606510 2 ^1B2 -7.7829042949 3 ^1B2 -7.7379378272 1 ^3B2 -7.8798647720 2 ^3B2 -7.7888646733 3 ^3B2 -7.7483262110 1 ^1A2 -7.7392130745 2 ^1A2 -7.4916534977 3 ^1A2 -7.4636306476 1 ^3A2 -7.7393983902 2 ^3A2 -7.4799659863 3 ^3A2 -7.4594388413 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2865.785 728.247 Date and time (Linux) : Sat Jan 18 07:47:33 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 47 minutes 49 seconds Total wall time used in DALTON: 12 minutes 9 seconds Date and time (Linux) : Sat Jan 18 07:47:33 2020 Host name : nazare095.cluster