************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:26:54 2020 Host name : nazare108 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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 -0.33913075 Isotope 1 1 : 0.00000000 0.00000000 2.36086925 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 -0.3391307518 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.798967 0.000000 1.000000 0.000000 IC 1.798967 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 280927.40 MHz ( 9.370730 cm-1) @ Nuclear repulsion energy : 1.111111111111 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 1.34347699 3.41477769 11.39047229 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 2.77 seconds Total CPU time used in HERMIT: 3.08 seconds Total wall time used in HERMIT: 0.84 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 -2.488072 -0.581097 -0.167384 -0.067446 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare108 Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.88 seconds WALL time used in FORMSUP is 0.31 seconds @ 1 -7.94144419558 7.30D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.957848 @ MULPOP Li 0.61; H -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97959055560 1.48D-01 -3.81D-02 2 0 0 0 Virial theorem: -V/T = 1.984764 @ MULPOP Li 0.34; H -0.34; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98243778883 2.39D-02 -2.85D-03 2 0 0 0 Virial theorem: -V/T = 1.989242 @ MULPOP Li 0.24; H -0.24; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98255693046 3.64D-03 -1.19D-04 2 0 0 0 Virial theorem: -V/T = 1.989628 @ MULPOP Li 0.22; H -0.22; ----------------------------------------------------------------------------- @ 5 -7.98256139215 6.61D-04 -4.46D-06 2 0 0 0 Virial theorem: -V/T = 1.989597 @ MULPOP Li 0.22; H -0.22; ----------------------------------------------------------------------------- @ 6 -7.98256158181 1.39D-04 -1.90D-07 2 0 0 0 Virial theorem: -V/T = 1.989597 @ MULPOP Li 0.22; H -0.22; ----------------------------------------------------------------------------- @ 7 -7.98256159363 3.65D-05 -1.18D-08 2 0 0 0 Virial theorem: -V/T = 1.989599 @ MULPOP Li 0.22; H -0.22; ----------------------------------------------------------------------------- @ 8 -7.98256159444 2.81D-06 -8.09D-10 2 0 0 0 Virial theorem: -V/T = 1.989600 @ MULPOP Li 0.22; H -0.22; ----------------------------------------------------------------------------- @ 9 -7.98256159445 3.03D-07 -2.87D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.982561594445 3.03D-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 -2.43122719 -0.31038950 -0.00228713 0.05237379 0.05753150 0.14506605 0.16879261 0.17861661 0.21402036 0.34773271 0.39199815 0.42271850 0.45906894 0.50907102 0.53273310 0.67782961 0.78565261 0.82089488 0.96844908 0.99696234 1.22083030 1.23661525 2 B1 0.03023206 0.10171477 0.17596181 0.28281518 0.45854871 0.49022932 0.49130492 0.65985923 0.98820484 1.03335787 1.24683606 1.28291081 1.35044684 1.46309522 1.51863167 1.97748719 2.41731572 3.25683750 4.34010242 5.00270758 3 B2 0.03023206 0.10171477 0.17596181 0.28281518 0.45854871 0.49022932 0.49130492 0.65985923 0.98820484 1.03335787 1.24683606 1.28291081 1.35044684 1.46309522 1.51863167 1.97748719 2.41731572 3.25683750 4.34010242 5.00270758 4 A2 0.16879261 0.45906894 0.50907102 0.99696234 1.23661525 1.24454527 1.35863898 1.97768674 2.70065351 6.35249104 8.62622489 E(LUMO) : -0.00228713 au (symmetry 1) - E(HOMO) : -0.31038950 au (symmetry 1) ------------------------------------------ gap : 0.30810237 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.402 0.443 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.982561594445 @ Nuclear repulsion: 1.111111111111 @ Electronic energy: -9.093672705556 @ Final gradient norm: 0.000000303162 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare108 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0023 -0.0089 -0.0032 0.0605 -0.0023 -0.0474 -0.0000 2 Li :s 0.0106 0.2031 -0.0825 0.0243 0.0903 -0.0981 -0.0000 3 Li :s 0.0113 0.0921 -9.6506 30.2209 -21.1450 -29.3303 -0.0000 4 Li :s -0.0083 0.3880 16.7514 -54.7196 35.6185 50.7817 0.0000 5 Li :s 0.0004 0.0198 -2.4370 5.8897 -3.2643 -3.6452 -0.0000 6 Li :pz -0.0219 0.0790 0.0349 0.0097 -0.0367 -0.0042 -0.0000 7 Li :pz 0.0082 0.1778 -0.1395 -0.5041 -1.2568 0.2497 0.0000 8 Li :pz 0.0004 0.0621 -0.0420 -0.5032 -1.8601 0.8991 0.0000 9 Li :pz -0.0002 0.0046 0.5206 0.7726 1.4502 -0.5614 -0.0000 10 Li :dxx -0.0002 -0.0041 0.0308 -0.0300 0.0676 0.2025 -0.4049 11 Li :dyy -0.0002 -0.0041 0.0308 -0.0300 0.0676 0.2025 0.4049 12 Li :dzz -0.0064 0.0176 -0.0381 -0.2047 -0.2164 -0.1955 0.0000 13 Li :dxx -0.0037 -0.0204 -0.1314 0.2132 -0.2253 -1.0001 1.8170 14 Li :dyy -0.0037 -0.0204 -0.1314 0.2132 -0.2253 -1.0001 -1.8170 15 Li :dzz -0.0025 -0.0145 0.0322 0.6296 0.2220 1.1751 0.0000 16 Li :dxx 0.0011 -0.0358 -1.8084 6.0481 -3.8516 -5.4150 -0.9054 17 Li :dyy 0.0011 -0.0358 -1.8084 6.0481 -3.8516 -5.4150 0.9054 18 Li :dzz 0.0001 -0.0239 -1.9222 5.7684 -4.1834 -6.7354 -0.0000 19 Li :fxxz -0.0008 -0.0031 0.0089 0.0214 0.0425 -0.0154 -0.0137 20 Li :fyyz -0.0008 -0.0031 0.0089 0.0214 0.0425 -0.0154 0.0137 21 Li :fzzz -0.0039 0.0060 -0.0083 -0.0194 -0.0543 0.0275 0.0000 22 Li :fxxz -0.0009 -0.0074 0.0272 0.0677 0.1622 -0.1219 0.0420 23 Li :fyyz -0.0009 -0.0074 0.0272 0.0677 0.1622 -0.1219 -0.0420 24 Li :fzzz -0.0016 -0.0044 0.0145 0.0388 0.0927 -0.0957 -0.0000 25 Li :g500 0.0003 0.0003 0.0073 -0.0003 0.0162 0.0609 -0.1383 26 Li :g500 0.0006 0.0006 0.0146 -0.0006 0.0324 0.1219 0.0000 27 Li :g500 0.0002 0.0015 -0.0012 -0.0398 -0.0179 -0.0376 -0.1384 28 Li :g500 0.0003 0.0003 0.0073 -0.0003 0.0162 0.0609 0.1383 29 Li :g500 0.0002 0.0015 -0.0012 -0.0398 -0.0179 -0.0376 0.1384 30 Li :g500 -0.0007 0.0032 -0.0131 -0.0499 -0.0597 -0.0898 0.0000 31 H :s 0.0131 0.7951 0.1212 -0.0541 -0.1169 -0.1591 0.0000 32 H :s -0.0017 -0.0312 -0.0092 -0.0181 -0.0351 0.0755 0.0000 33 H :s 0.0262 -0.1784 0.1728 0.4793 1.0984 -0.6963 -0.0000 34 H :s 0.0010 0.0148 0.2001 0.4392 1.0187 0.8172 0.0000 35 H :pz 0.0009 0.0022 -0.0015 -0.0065 -0.0136 -0.0115 -0.0000 36 H :pz -0.0049 -0.0167 0.0062 0.0285 0.0582 0.0444 0.0000 37 H :pz -0.0108 0.0123 -0.0748 -0.1836 -0.4342 0.1607 0.0000 41 H :dxx -0.0003 0.0023 -0.0000 -0.0039 -0.0053 0.0204 0.0001 42 H :dyy -0.0003 0.0023 -0.0000 -0.0039 -0.0053 0.0204 -0.0001 43 H :dzz 0.0010 0.0039 0.0024 0.0051 0.0115 -0.0037 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0678 -0.0727 -0.1122 0.0723 0.0107 2 Li :s 0.3015 -0.0897 -0.1309 0.2990 0.2391 3 Li :s 60.6710 5.4775 -34.2748 -51.3216 -42.6589 4 Li :s -103.3687 -0.8941 53.7978 91.2135 73.1402 5 Li :s 6.7720 -0.3075 -2.4902 -4.5618 -3.4608 6 Li :pz -0.0314 -0.0823 -0.0963 -0.0021 0.0112 7 Li :pz 0.4045 3.0714 0.5172 -1.2603 -0.4003 8 Li :pz 0.5978 4.8488 -1.6166 1.3404 -0.9816 9 Li :pz -0.2382 -1.2616 -0.0244 -0.1544 0.2482 10 Li :dxx 0.0145 -0.1408 0.0325 0.0947 -0.5164 11 Li :dyy 0.0145 -0.1408 0.0325 0.0947 -0.5164 12 Li :dzz -0.1079 0.6805 0.4574 -1.1557 0.5461 13 Li :dxx -0.0649 0.4131 -0.4926 -0.4014 2.3850 14 Li :dyy -0.0649 0.4131 -0.4926 -0.4014 2.3850 15 Li :dzz 1.0365 -1.3623 -0.0262 3.8194 -2.8978 16 Li :dxx 12.1622 -0.0483 -6.6307 -11.0504 -9.5958 17 Li :dyy 12.1622 -0.0483 -6.6307 -11.0504 -9.5958 18 Li :dzz 11.5920 1.9718 -8.6251 -11.0798 -8.5880 19 Li :fxxz -0.0231 -0.0930 -0.1145 0.0817 0.0005 20 Li :fyyz -0.0231 -0.0930 -0.1145 0.0817 0.0005 21 Li :fzzz 0.0406 0.1034 0.2045 -0.1386 -0.0238 22 Li :fxxz -0.1298 -0.3857 -0.5108 0.2932 0.1003 23 Li :fyyz -0.1298 -0.3857 -0.5108 0.2932 0.1003 24 Li :fzzz -0.0842 -0.1508 -0.5064 0.2095 0.1247 25 Li :g500 0.0239 -0.0468 0.0053 0.0304 -0.1868 26 Li :g500 0.0477 -0.0937 0.0107 0.0608 -0.3735 27 Li :g500 -0.0254 0.0821 0.0209 -0.2889 0.0179 28 Li :g500 0.0239 -0.0468 0.0053 0.0304 -0.1868 29 Li :g500 -0.0254 0.0821 0.0209 -0.2889 0.0179 30 Li :g500 -0.0330 0.1873 0.0809 -0.3738 0.2017 31 H :s -0.0297 -0.3808 0.2678 0.1590 -0.1928 32 H :s 0.0407 0.0633 0.2513 -0.1069 -0.0264 33 H :s -0.7775 -2.0845 -4.2530 2.7986 0.1861 34 H :s -0.0085 -6.5223 9.2643 -4.7634 1.1020 35 H :pz -0.0049 0.1085 -0.1932 0.1189 -0.0320 36 H :pz 0.0119 -0.4134 0.7244 -0.4356 0.1028 37 H :pz 0.2401 1.1759 0.6966 -0.5423 -0.2057 41 H :dxx 0.0085 -0.0075 0.0880 -0.0337 -0.0039 42 H :dyy 0.0085 -0.0075 0.0880 -0.0337 -0.0039 43 H :dzz -0.0045 -0.0483 0.0309 -0.0258 0.0208 44 H :fxxz -0.0016 0.0388 -0.0735 0.0469 -0.0125 45 H :fyyz -0.0016 0.0388 -0.0735 0.0469 -0.0125 46 H :fzzz -0.0017 0.0406 -0.0731 0.0461 -0.0120 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0188 0.0691 0.0248 -0.1014 0.0216 -0.0000 0.0294 2 Li :px 0.1773 -0.2923 0.0392 -1.6637 0.1374 -0.0000 0.1597 3 Li :px -0.4768 2.1268 0.2815 2.8209 -0.1436 -0.0000 0.0181 4 Li :px 1.2305 -1.3267 -0.1098 -0.9743 0.0412 0.0000 -0.0120 5 Li :dxz -0.0872 -0.1034 0.8071 -0.0852 -1.5633 0.0000 -1.0137 6 Li :dxz 0.3826 0.4431 -3.6285 0.4961 7.1821 -0.0000 4.8470 7 Li :dxz -0.1886 -0.3198 1.7642 -0.0685 -1.5759 0.0000 -0.9189 8 Li :fxxx -0.0088 0.0294 -0.0039 0.0745 -0.0377 0.0818 0.0637 9 Li :fxyy -0.0088 0.0294 -0.0039 0.0745 -0.0377 -0.2454 0.0637 10 Li :fxzz -0.0110 0.0285 0.0267 0.0927 0.1106 -0.0000 -0.2039 11 Li :fxxx 0.0225 -0.0665 0.0135 -0.1922 0.1222 -0.2629 -0.2006 12 Li :fxyy 0.0225 -0.0665 0.0135 -0.1922 0.1222 0.7887 -0.2006 13 Li :fxzz 0.0273 -0.0584 -0.0882 -0.2383 -0.5019 0.0000 0.7614 14 Li :g500 -0.0297 -0.0348 0.2756 -0.0332 -0.5481 0.0067 -0.3496 15 Li :g500 -0.0297 -0.0348 0.2756 -0.0332 -0.5481 -0.0200 -0.3496 16 Li :g500 -0.0298 -0.0340 0.2731 -0.0333 -0.5548 0.0000 -0.3380 17 H :px -0.0041 0.0046 0.0331 0.0204 0.0837 0.0000 -0.2224 18 H :px 0.0177 -0.0116 -0.1148 -0.0843 -0.3042 -0.0000 0.8590 19 H :px -0.0011 0.0117 0.0776 0.0228 0.2522 0.0000 -0.5198 21 H :dxz -0.0020 0.0017 0.0063 0.0122 0.0137 -0.0000 -0.0333 22 H :fxxx -0.0016 0.0015 0.0117 0.0081 0.0317 -0.0001 -0.0847 23 H :fxyy -0.0016 0.0015 0.0117 0.0081 0.0317 0.0004 -0.0847 24 H :fxzz -0.0017 0.0014 0.0126 0.0076 0.0266 0.0000 -0.0820 Orbital 8 9 10 1 Li :px 0.3364 0.0171 -0.0561 2 Li :px -0.1867 -0.4130 -1.1028 3 Li :px 2.3552 0.1396 0.0766 4 Li :px -0.6368 -0.0292 -0.0153 5 Li :dxz -0.1184 2.8147 -1.3351 6 Li :dxz 0.2466 -11.1507 3.8027 7 Li :dxz -0.0138 1.3335 -0.5935 8 Li :fxxx 0.1715 0.0057 -0.0078 9 Li :fxyy 0.1715 0.0057 -0.0078 10 Li :fxzz 0.1941 -0.1047 0.0109 11 Li :fxxx -0.4769 0.0367 0.1552 12 Li :fxyy -0.4769 0.0367 0.1552 13 Li :fxzz -0.5221 -0.2820 -0.5344 14 Li :g500 -0.0338 0.9608 -0.4935 15 Li :g500 -0.0338 0.9608 -0.4935 16 Li :g500 -0.0320 0.9791 -0.4745 17 H :px 0.0545 0.5722 0.9512 18 H :px -0.2008 -2.0975 -3.5287 19 H :px 0.0986 1.5945 2.8741 21 H :dxz 0.0171 -0.0137 -0.0323 22 H :fxxx 0.0202 0.2095 0.3525 23 H :fxyy 0.0202 0.2095 0.3525 24 H :fxzz 0.0202 0.2158 0.3514 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0188 0.0691 0.0248 -0.1014 0.0216 -0.0000 0.0294 2 Li :py 0.1773 -0.2923 0.0392 -1.6637 0.1374 0.0000 0.1597 3 Li :py -0.4768 2.1268 0.2815 2.8209 -0.1436 -0.0000 0.0181 4 Li :py 1.2305 -1.3267 -0.1098 -0.9743 0.0412 -0.0000 -0.0120 5 Li :dyz -0.0872 -0.1034 0.8071 -0.0852 -1.5633 0.0000 -1.0137 6 Li :dyz 0.3826 0.4431 -3.6285 0.4961 7.1821 -0.0000 4.8470 7 Li :dyz -0.1886 -0.3198 1.7642 -0.0685 -1.5759 0.0000 -0.9189 8 Li :fxxy -0.0088 0.0294 -0.0039 0.0745 -0.0377 -0.2454 0.0637 9 Li :fyyy -0.0088 0.0294 -0.0039 0.0745 -0.0377 0.0818 0.0637 10 Li :fyzz -0.0110 0.0285 0.0267 0.0927 0.1106 -0.0000 -0.2039 11 Li :fxxy 0.0225 -0.0665 0.0135 -0.1922 0.1222 0.7887 -0.2006 12 Li :fyyy 0.0225 -0.0665 0.0135 -0.1922 0.1222 -0.2629 -0.2006 13 Li :fyzz 0.0273 -0.0584 -0.0882 -0.2383 -0.5019 0.0000 0.7614 14 Li :g500 -0.0297 -0.0348 0.2756 -0.0332 -0.5481 -0.0200 -0.3496 15 Li :g500 -0.0297 -0.0348 0.2756 -0.0332 -0.5481 0.0067 -0.3496 16 Li :g500 -0.0298 -0.0340 0.2731 -0.0333 -0.5548 0.0000 -0.3380 17 H :py -0.0041 0.0046 0.0331 0.0204 0.0837 0.0000 -0.2224 18 H :py 0.0177 -0.0116 -0.1148 -0.0843 -0.3042 -0.0000 0.8590 19 H :py -0.0011 0.0117 0.0776 0.0228 0.2522 0.0000 -0.5198 21 H :dyz -0.0020 0.0017 0.0063 0.0122 0.0137 -0.0000 -0.0333 22 H :fxxy -0.0016 0.0015 0.0117 0.0081 0.0317 0.0004 -0.0847 23 H :fyyy -0.0016 0.0015 0.0117 0.0081 0.0317 -0.0001 -0.0847 24 H :fyzz -0.0017 0.0014 0.0126 0.0076 0.0266 0.0000 -0.0820 Orbital 8 9 10 1 Li :py 0.3364 0.0171 -0.0561 2 Li :py -0.1867 -0.4130 -1.1028 3 Li :py 2.3552 0.1396 0.0766 4 Li :py -0.6368 -0.0292 -0.0153 5 Li :dyz -0.1184 2.8147 -1.3351 6 Li :dyz 0.2466 -11.1507 3.8027 7 Li :dyz -0.0138 1.3335 -0.5935 8 Li :fxxy 0.1715 0.0057 -0.0078 9 Li :fyyy 0.1715 0.0057 -0.0078 10 Li :fyzz 0.1941 -0.1047 0.0109 11 Li :fxxy -0.4769 0.0367 0.1552 12 Li :fyyy -0.4769 0.0367 0.1552 13 Li :fyzz -0.5221 -0.2820 -0.5344 14 Li :g500 -0.0338 0.9608 -0.4935 15 Li :g500 -0.0338 0.9608 -0.4935 16 Li :g500 -0.0320 0.9791 -0.4745 17 H :py 0.0545 0.5722 0.9512 18 H :py -0.2008 -2.0975 -3.5287 19 H :py 0.0986 1.5945 2.8741 21 H :dyz 0.0171 -0.0137 -0.0323 22 H :fxxy 0.0202 0.2095 0.3525 23 H :fyyy 0.0202 0.2095 0.3525 24 H :fyzz 0.0202 0.2158 0.3514 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8099 -1.6841 -0.8210 3.0899 -0.0775 0.0000 0.2425 2 Li :dxy 3.6340 7.7885 3.8591 -11.5055 0.3252 -0.0000 -0.8745 3 Li :dxy -1.8108 -1.6550 -0.7513 1.4415 -0.0389 0.0000 0.0920 4 Li :fxyz -0.0274 0.1604 -0.3710 -0.1441 -0.3341 0.0000 1.5596 5 Li :fxyz 0.0840 -0.5939 1.1404 0.0827 0.2773 -0.0000 -0.9901 6 Li :g500 -0.2767 -0.5879 -0.2844 1.0738 -0.1397 0.2887 0.0603 7 Li :g500 -0.2767 -0.5879 -0.2844 1.0738 -0.1397 -0.2887 0.0603 8 Li :g500 -0.2767 -0.5766 -0.3179 1.0825 0.6348 0.0000 0.2407 9 H :dxy -0.0001 -0.0005 0.0005 0.0011 0.0155 0.0000 0.0042 10 H :dxy 0.0001 0.0016 0.0075 -0.0044 -0.1011 -0.0000 -0.0230 11 H :fxyz -0.0004 0.0026 -0.0060 -0.0008 0.0173 -0.0000 0.0170 Orbital 8 9 10 1 Li :dxy -0.8212 -0.1884 0.1256 2 Li :dxy 9.9147 0.3732 -0.0412 3 Li :dxy -0.9573 -0.0227 0.0086 4 Li :fxyz -0.0026 -0.5153 0.2453 5 Li :fxyz -0.0067 0.0712 -0.1425 6 Li :g500 -1.0947 -0.0014 -0.0111 7 Li :g500 -1.0947 -0.0014 -0.0111 8 Li :g500 -1.1024 -0.3841 0.0639 9 H :dxy -0.0027 -0.1577 -0.0654 10 H :dxy 0.0237 1.3470 -0.0947 11 H :fxyz -0.0011 0.0086 1.0155 Total CPU time used in SIRIUS : 1.50 seconds Total wall time used in SIRIUS : 0.47 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare108 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4312 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -8.0119634692334447 Iter. 1: Coupled cluster CC2 energy : -8.0119602105039434 Iter. 2: Coupled cluster CC2 energy : -8.0120376355935399 Iter. 3: Coupled cluster CC2 energy : -8.0120414147927352 Iter. 4: Coupled cluster CC2 energy : -8.0120399024736404 Iter. 5: Coupled cluster CC2 energy : -8.0120402164681988 Iter. 6: Coupled cluster CC2 energy : -8.0120403064116203 Iter. 7: Coupled cluster CC2 energy : -8.0120402924632508 Iter. 8: Coupled cluster CC2 energy : -8.0120402938742892 CC2 energy converged to within 0.10D-07 is -8.012040293874 Final 2-norm of the CC vector function: 2.29457019D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9825615944 Total MP2 energy: -8.0119634692 Total CC2 energy: -8.0120402939 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1512980179 4.1170284953 2 0.2349574689 6.3935179592 3 0.2520425183 6.8584258035 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.860742275971937 @@ 1 2 -7.777082824975233 @@ 1 3 -7.759997775546182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0073 % Double Excitation Contribution : 3.9927 % ||T1||/||T2|| : 4.9036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.849621 | | 1 1 | 3 1 | 3 | | -0.406023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.074237 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.103530 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.058670 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.065175 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.044737 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.041400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7202 % Double Excitation Contribution : 4.2798 % ||T1||/||T2|| : 4.7292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.202140 | | 1 1 | 2 1 | 2 | | 0.918085 | | 1 1 | 6 1 | 6 | | -0.206624 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083561 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.081155 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.066218 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.087822 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.060394 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.041548 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.041769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195673 Printed all double excitations greater than 0.041375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1971 % Double Excitation Contribution : 3.8029 % ||T1||/||T2|| : 5.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.439811 | | 1 1 | 3 1 | 3 | | 0.842353 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.049076 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.040316 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074061 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.064451 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.078956 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.049837 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.040019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039002 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1331422405 3.6229846604 2 0.2191503433 5.9633841900 3 0.2461350324 6.6976749342 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.878898053391160 @@ 1 2 -7.792889950619854 @@ 1 3 -7.765905261471745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4919 % Double Excitation Contribution (+/-): 0.0000 % / 0.5081 % ||T1||/||T2|| : 13.9927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.806874 | | 1 1 | 3 1 | 3 | | -0.485440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015271 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.015397 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025358 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.026421 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021336 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.019374 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.015781 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.018896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2815 % Double Excitation Contribution (+/-): 0.0000 % / 0.7185 % ||T1||/||T2|| : 11.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.838469 | | 1 1 | 3 1 | 3 | | 0.255409 | | 1 1 | 4 1 | 4 | | 0.229846 | | 1 1 | 7 1 | 7 | | 0.291508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034071 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026808 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026277 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.032659 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.026882 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.019270 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.019407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8909 % Double Excitation Contribution (+/-): 0.0000 % / 1.1091 % ||T1||/||T2|| : 9.4424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.557687 | | 1 1 | 2 1 | 2 | | -0.322195 | | 1 1 | 3 1 | 3 | | 0.672044 | | 1 1 | 6 1 | 6 | | 0.271179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059321 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029214 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.032547 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026506 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.024227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021063 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1866628264 5.0793538870 2 0.2643050714 7.1921068455 3 0.3106187970 8.4523674272 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.825377467470222 @@ 2 2 -7.747735222509570 @@ 2 3 -7.701421496903868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4585 % Double Excitation Contribution : 4.5415 % ||T1||/||T2|| : 4.5847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.772939 | | 2 1 | 2 1 | 2 | | 0.544852 | | 2 1 | 3 1 | 3 | | 0.197465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.072353 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.069365 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.063815 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.064198 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047211 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.051604 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.048367 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.042622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5680 % Double Excitation Contribution : 4.4320 % ||T1||/||T2|| : 4.6436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.585267 | | 2 1 | 2 1 | 2 | | 0.737599 | | 2 1 | 4 1 | 4 | | -0.245380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056895 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.052265 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.047776 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059888 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.042140 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.062386 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066541 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.055450 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059506 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9652 % Double Excitation Contribution : 4.0348 % ||T1||/||T2|| : 4.8769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.948427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.063846 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.068953 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.066132 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088908 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.059364 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.046607 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.048247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.040174 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1685904622 4.5875798423 2 0.2575042079 7.0070459365 3 0.2980803589 8.1111791713 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.843449831628004 @@ 2 2 -7.754536085987819 @@ 2 3 -7.713959934981491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4365 % Double Excitation Contribution (+/-): 0.0000 % / 0.5635 % ||T1||/||T2|| : 13.2844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.684359 | | 2 1 | 2 1 | 2 | | 0.595586 | | 2 1 | 3 1 | 3 | | 0.326448 | | 2 1 | 4 1 | 4 | | -0.209524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.022594 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.023638 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.020734 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025191 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018521 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.015199 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.015608 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9695 % Double Excitation Contribution (+/-): 0.0000 % / 1.0305 % ||T1||/||T2|| : 9.8000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.713708 | | 2 1 | 2 1 | 2 | | -0.590793 | | 2 1 | 3 1 | 3 | | -0.230200 | | 2 1 | 4 1 | 4 | | 0.247795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033853 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035708 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030197 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036512 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026587 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.023499 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.020994 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.022035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1772 % Double Excitation Contribution (+/-): 0.0000 % / 0.8228 % ||T1||/||T2|| : 10.9789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.414487 | | 2 1 | 3 1 | 3 | | 0.876570 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.018711 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.018751 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021669 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.032633 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.031804 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026316 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.028551 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.024995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018142 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1866628264 5.0793538870 2 0.2643050714 7.1921068455 3 0.3106187970 8.4523674272 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.825377467470218 @@ 3 2 -7.747735222509567 @@ 3 3 -7.701421496903861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4585 % Double Excitation Contribution : 4.5415 % ||T1||/||T2|| : 4.5847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.772939 | | 3 1 | 2 1 | 2 | | 0.544852 | | 3 1 | 3 1 | 3 | | 0.197465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.072353 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.069365 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.063815 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.064198 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047211 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.051604 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.048367 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.042622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5680 % Double Excitation Contribution : 4.4320 % ||T1||/||T2|| : 4.6436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.585267 | | 3 1 | 2 1 | 2 | | 0.737599 | | 3 1 | 4 1 | 4 | | -0.245380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056895 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.052265 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.047776 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059888 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.042140 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.062386 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066541 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.055450 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059506 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9652 % Double Excitation Contribution : 4.0348 % ||T1||/||T2|| : 4.8769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.948427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.063846 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.068953 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.066132 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088908 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.059364 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.046607 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.048247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.040174 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1685904622 4.5875798423 2 0.2575042079 7.0070459365 3 0.2980803589 8.1111791713 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.843449831628005 @@ 3 2 -7.754536085987819 @@ 3 3 -7.713959934981487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4365 % Double Excitation Contribution (+/-): 0.0000 % / 0.5635 % ||T1||/||T2|| : 13.2844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.684359 | | 3 1 | 2 1 | 2 | | 0.595586 | | 3 1 | 3 1 | 3 | | 0.326448 | | 3 1 | 4 1 | 4 | | -0.209524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.022594 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.023638 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.020734 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025191 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018521 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.015199 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.015608 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9695 % Double Excitation Contribution (+/-): 0.0000 % / 1.0305 % ||T1||/||T2|| : 9.8000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.713708 | | 3 1 | 2 1 | 2 | | -0.590793 | | 3 1 | 3 1 | 3 | | -0.230200 | | 3 1 | 4 1 | 4 | | 0.247795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033853 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035708 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030197 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036512 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026587 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.023499 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.020994 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.022035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1772 % Double Excitation Contribution (+/-): 0.0000 % / 0.8228 % ||T1||/||T2|| : 10.9789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.414487 | | 3 1 | 3 1 | 3 | | 0.876570 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.018711 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.018751 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021669 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.032633 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.031804 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026316 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.028551 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.024995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018142 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 36 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083261758 8.3899820317 2 0.5698538674 15.5065125293 3 0.5912048544 16.0875024409 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.703714118075167 @@ 4 2 -7.442186426474586 @@ 4 3 -7.420835439436091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5886 % Double Excitation Contribution : 4.4114 % ||T1||/||T2|| : 4.6549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.967813 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.082710 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.081391 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.078041 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078507 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.059098 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043297 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.043695 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.044986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195539 Printed all double excitations greater than 0.042007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0140 % Double Excitation Contribution : 4.9860 % ||T1||/||T2|| : 4.3654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.792924 | | 4 1 | 3 1 | 3 | | 0.545262 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.046678 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.063966 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.064535 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.057752 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.057525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194950 Printed all double excitations greater than 0.044659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5694 % Double Excitation Contribution : 4.4306 % ||T1||/||T2|| : 4.6444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.559956 | | 4 1 | 3 1 | 3 | | -0.797424 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.046210 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.051628 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.050268 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.043431 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.049302 | | 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.051117 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.050989 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.059329 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.042379 | | 4 1 1 1 | 4 10 1 1 | 4 10 | 679 | 0.042126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195519 Printed all double excitations greater than 0.042098 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3092182110 8.4142555449 2 0.5699701444 15.5096765865 3 0.5899293105 16.0527931245 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.702822082850830 @@ 4 2 -7.442070149509988 @@ 4 3 -7.422110983382177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1208 % Double Excitation Contribution (+/-): 0.0000 % / 0.8792 % ||T1||/||T2|| : 10.6181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.036894 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.037597 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.033300 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038839 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.028377 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022340 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.021379 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.023225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2105 % Double Excitation Contribution (+/-): 0.0000 % / 0.7895 % ||T1||/||T2|| : 11.2099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.730209 | | 4 1 | 3 1 | 3 | | -0.657651 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.026601 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.026504 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024532 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025205 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018359 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.017811 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.018172 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.019643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1893 % Double Excitation Contribution (+/-): 0.0000 % / 0.8107 % ||T1||/||T2|| : 11.0611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.665870 | | 4 1 | 3 1 | 3 | | 0.736505 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.026554 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.026547 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.023928 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025304 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018304 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.023158 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.023555 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.020252 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.022993 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.018349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018008 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0120402938742892 Iter. 1: Coupled cluster CCSD energy : -8.0167922538174032 Iter. 2: Coupled cluster CCSD energy : -8.0193884895158192 Iter. 3: Coupled cluster CCSD energy : -8.0194565886478433 Iter. 4: Coupled cluster CCSD energy : -8.0194843674688663 Iter. 5: Coupled cluster CCSD energy : -8.0194934370531765 Iter. 6: Coupled cluster CCSD energy : -8.0194932013204312 Iter. 7: Coupled cluster CCSD energy : -8.0194928779840478 Iter. 8: Coupled cluster CCSD energy : -8.0194940778372636 Iter. 9: Coupled cluster CCSD energy : -8.0194940668011352 Iter. 10: Coupled cluster CCSD energy : -8.0194940510240453 Iter. 11: Coupled cluster CCSD energy : -8.0194940534178247 CCSD energy converged to within 0.10D-07 is -8.019494053418 Final 2-norm of the CC vector function: 1.00918834D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9825615944 Total RSTAR energy: -8.0120402939 Total CCSD energy: -8.0194940534 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1422872153 3.8718320829 2 0.2278447157 6.1999700997 3 0.2460493751 6.6953440806 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.877206838146394 @@ 1 2 -7.791649337695596 @@ 1 3 -7.773444678313660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0578 % Double Excitation Contribution : 8.9422 % ||T1||/||T2|| : 3.1911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.821443 | | 1 1 | 3 1 | 3 | | -0.405707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086853 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.135592 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.087567 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103714 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067139 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.074924 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.062831 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3616 % Double Excitation Contribution : 8.6384 % ||T1||/||T2|| : 3.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.895851 | | 1 1 | 6 1 | 6 | | -0.203151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.099910 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105829 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090418 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123318 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089179 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.065543 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.074253 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.074735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4829 % Double Excitation Contribution : 7.5171 % ||T1||/||T2|| : 3.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.458380 | | 1 1 | 3 1 | 3 | | 0.809204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.090857 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084585 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.115257 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.071535 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.070413 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.064302 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | -0.066877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.192336 Printed all double excitations greater than 0.054835 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1295033994 3.5239667586 2 0.2146688534 5.8414366483 3 0.2411223586 6.5612731406 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.889990653981779 @@ 1 2 -7.804825199999900 @@ 1 3 -7.778371694848924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7337 % Double Excitation Contribution (+/-): 0.0000 % / 1.2663 % ||T1||/||T2|| : 8.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.811913 | | 1 1 | 3 1 | 3 | | -0.477580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034773 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041535 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033175 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030519 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028432 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.034094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3513 % Double Excitation Contribution (+/-): 0.0000 % / 1.6487 % ||T1||/||T2|| : 7.7236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.847912 | | 1 1 | 3 1 | 3 | | 0.252940 | | 1 1 | 4 1 | 4 | | 0.225442 | | 1 1 | 7 1 | 7 | | 0.281690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044732 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041198 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036429 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049380 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039067 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030181 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.034337 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.034707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9183 % Double Excitation Contribution (+/-): 0.0000 % / 2.0817 % ||T1||/||T2|| : 6.8585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.551435 | | 1 1 | 2 1 | 2 | | -0.278259 | | 1 1 | 3 1 | 3 | | 0.689480 | | 1 1 | 6 1 | 6 | | 0.266870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.068014 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034640 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.044731 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029437 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035178 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030197 | | 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | -0.028978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028856 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1779737664 4.8429125376 2 0.2578136099 7.0154651941 3 0.3022439121 8.2244752163 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.841520286987016 @@ 2 2 -7.761680443497044 @@ 2 3 -7.717250141353109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7528 % Double Excitation Contribution : 9.2472 % ||T1||/||T2|| : 3.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.741383 | | 2 1 | 2 1 | 2 | | 0.541792 | | 2 1 | 3 1 | 3 | | 0.204336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5277 % Double Excitation Contribution : 8.4723 % ||T1||/||T2|| : 3.2868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592034 | | 2 1 | 2 1 | 2 | | 0.704320 | | 2 1 | 4 1 | 4 | | -0.243862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3930 % Double Excitation Contribution : 8.6070 % ||T1||/||T2|| : 3.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.090311 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.101833 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.093185 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129477 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.089957 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067208 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.080707 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.082334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058675 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1627652577 4.4290679624 2 0.2521295426 6.8607938531 3 0.2910933198 7.9210521663 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.856728795752837 @@ 2 2 -7.767364510864634 @@ 2 3 -7.728400733608650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3529 % Double Excitation Contribution (+/-): 0.0000 % / 1.6471 % ||T1||/||T2|| : 7.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.685303 | | 2 1 | 2 1 | 2 | | 0.594542 | | 2 1 | 3 1 | 3 | | 0.315583 | | 2 1 | 4 1 | 4 | | -0.206156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9450 % Double Excitation Contribution (+/-): 0.0000 % / 2.0550 % ||T1||/||T2|| : 6.9037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.703611 | | 2 1 | 2 1 | 2 | | -0.599172 | | 2 1 | 3 1 | 3 | | -0.213192 | | 2 1 | 4 1 | 4 | | 0.253715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0170 % Double Excitation Contribution (+/-): 0.0000 % / 1.9830 % ||T1||/||T2|| : 7.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.383971 | | 2 1 | 3 1 | 3 | | 0.883439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029157 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.046289 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.047901 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039338 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049003 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038733 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032095 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.032138 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.033269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028164 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1779737664 4.8429125376 2 0.2578136099 7.0154651941 3 0.3022439121 8.2244752163 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.841520286987016 @@ 3 2 -7.761680443497045 @@ 3 3 -7.717250141353110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7528 % Double Excitation Contribution : 9.2472 % ||T1||/||T2|| : 3.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.741383 | | 3 1 | 2 1 | 2 | | 0.541792 | | 3 1 | 3 1 | 3 | | 0.204336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5277 % Double Excitation Contribution : 8.4723 % ||T1||/||T2|| : 3.2868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592034 | | 3 1 | 2 1 | 2 | | 0.704320 | | 3 1 | 4 1 | 4 | | -0.243862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3930 % Double Excitation Contribution : 8.6070 % ||T1||/||T2|| : 3.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.090311 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.101833 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.093185 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129477 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.089957 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067208 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.080707 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.082334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058675 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1627652577 4.4290679624 2 0.2521295426 6.8607938531 3 0.2910933198 7.9210521663 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.856728795752837 @@ 3 2 -7.767364510864637 @@ 3 3 -7.728400733608649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3529 % Double Excitation Contribution (+/-): 0.0000 % / 1.6471 % ||T1||/||T2|| : 7.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.685303 | | 3 1 | 2 1 | 2 | | 0.594542 | | 3 1 | 3 1 | 3 | | 0.315583 | | 3 1 | 4 1 | 4 | | -0.206156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9450 % Double Excitation Contribution (+/-): 0.0000 % / 2.0550 % ||T1||/||T2|| : 6.9037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.703611 | | 3 1 | 2 1 | 2 | | -0.599172 | | 3 1 | 3 1 | 3 | | -0.213192 | | 3 1 | 4 1 | 4 | | 0.253715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0170 % Double Excitation Contribution (+/-): 0.0000 % / 1.9830 % ||T1||/||T2|| : 7.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.383971 | | 3 1 | 3 1 | 3 | | 0.883439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029157 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.046289 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.047901 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039338 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049003 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038733 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032095 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.032138 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.033269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028164 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3010474995 8.1919191733 2 0.5495183969 14.9531562285 3 0.5765477164 15.6886614250 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.718446553956738 @@ 4 2 -7.469975656516490 @@ 4 3 -7.442946337066956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3608 % Double Excitation Contribution : 8.6392 % ||T1||/||T2|| : 3.2520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.099848 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.107144 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.096201 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119593 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.086194 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.076473 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.076807 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.082229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9173 % Double Excitation Contribution : 36.0827 % ||T1||/||T2|| : 1.3309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.473389 | | 4 1 | 3 1 | 3 | | 0.625424 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.124491 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.155400 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.128886 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.155400 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.185452 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.164400 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.128886 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.164400 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.122815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.159897 Printed all double excitations greater than 0.120138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1683 % Double Excitation Contribution : 19.8317 % ||T1||/||T2|| : 2.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.822045 | | 4 1 | 3 1 | 3 | | -0.349239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098877 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104107 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.099958 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.104108 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.089198 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.098965 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.099958 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.098965 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.097960 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.096026 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.100958 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.091797 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.179074 Printed all double excitations greater than 0.089066 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3008929215 8.1877128942 2 0.5613840655 15.2760374960 3 0.5810850603 15.8121288336 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.718601131873003 @@ 4 2 -7.458109987905152 @@ 4 3 -7.438408993151581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8498 % Double Excitation Contribution (+/-): 0.0000 % / 2.1502 % ||T1||/||T2|| : 6.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.050885 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.054787 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.048564 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061386 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044201 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039603 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.039360 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.042455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8990 % Double Excitation Contribution (+/-): 0.0000 % / 2.1010 % ||T1||/||T2|| : 6.8262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.744872 | | 4 1 | 3 1 | 3 | | -0.630210 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038873 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.041256 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037404 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043663 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030391 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.031763 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.032065 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.031425 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032974 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029394 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8489 % Double Excitation Contribution (+/-): 0.0000 % / 2.1511 % ||T1||/||T2|| : 6.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.636510 | | 4 1 | 3 1 | 3 | | 0.752956 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.033829 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.036171 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.032874 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039212 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.037147 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.039804 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.034392 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044139 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.032008 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | 0.029985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029333 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0194940534178247 Iter. 1: Coupled cluster CC3 energy : -8.0194940592435913 CC3 energy converged to within 0.10D-07 is -8.019494059244 Final 2-norm of the CC vector function: 3.11972030D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9825615944 Total RSTAR energy: -8.0194940534 Total CC3 energy: -8.0194940592 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.246049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1422872258 3.8718323694 2 0.2278447119 6.1999699958 3 0.2460493806 6.6953442288 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.877206833442304 @@ 1 2 -7.791649347341624 @@ 1 3 -7.773444678693294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0578 % Double Excitation Contribution : 8.9422 % ||T1||/||T2|| : 3.1911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.821443 | | 1 1 | 3 1 | 3 | | -0.405707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086853 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.135592 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.087567 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103714 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067139 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.074924 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.062831 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3616 % Double Excitation Contribution : 8.6384 % ||T1||/||T2|| : 3.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.895851 | | 1 1 | 6 1 | 6 | | -0.203151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.099910 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105829 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090418 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123318 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089179 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.065543 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.074253 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.074735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4829 % Double Excitation Contribution : 7.5171 % ||T1||/||T2|| : 3.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.458380 | | 1 1 | 3 1 | 3 | | 0.809204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.090857 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084585 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.115257 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.071535 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.070413 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.064302 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | -0.066877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.192336 Printed all double excitations greater than 0.054835 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= 0.246049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142287 3.871832 2 0.227845 6.199970 3 0.246049 6.695344 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 -7.773444678693040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0578 % Double Excitation Contribution : 8.9422 % ||T1||/||T2|| : 3.1911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.821443 | | 1 1 | 3 1 | 3 | | -0.405707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086853 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.135592 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.087567 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103714 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067139 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.074924 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.062831 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3616 % Double Excitation Contribution : 8.6384 % ||T1||/||T2|| : 3.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.895851 | | 1 1 | 6 1 | 6 | | -0.203151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.099910 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105829 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090418 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123318 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089179 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.065543 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.074253 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.074735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4829 % Double Excitation Contribution : 7.5171 % ||T1||/||T2|| : 3.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.458380 | | 1 1 | 3 1 | 3 | | 0.809204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.090857 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084585 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.115257 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.071535 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.070413 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.064302 | | 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | -0.066877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.192336 Printed all double excitations greater than 0.054835 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= 0.227845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142287 3.871832 2 0.227845 6.199970 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 -7.791649347341404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0578 % Double Excitation Contribution : 8.9422 % ||T1||/||T2|| : 3.1911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.821443 | | 1 1 | 3 1 | 3 | | -0.405707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086853 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.135592 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.087567 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103714 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067139 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.074924 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.062831 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3616 % Double Excitation Contribution : 8.6384 % ||T1||/||T2|| : 3.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.895851 | | 1 1 | 6 1 | 6 | | -0.203151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.099910 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105829 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090418 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123318 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089179 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.065543 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.074253 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.074735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058782 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142287 3.871832 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.877206833442314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0578 % Double Excitation Contribution : 8.9422 % ||T1||/||T2|| : 3.1911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.821443 | | 1 1 | 3 1 | 3 | | -0.405707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086853 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.135592 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.087567 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103714 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067139 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.074924 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.062831 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059807 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.241122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1295033914 3.5239665408 2 0.2146688625 5.8414368946 3 0.2411223602 6.5612731860 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.889990667808585 @@ 1 2 -7.804825196773771 @@ 1 3 -7.778371699006386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7337 % Double Excitation Contribution (+/-): 0.0000 % / 1.2663 % ||T1||/||T2|| : 8.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.811913 | | 1 1 | 3 1 | 3 | | -0.477580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034773 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041535 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033175 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030519 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028432 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.034094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3513 % Double Excitation Contribution (+/-): 0.0000 % / 1.6487 % ||T1||/||T2|| : 7.7236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.847912 | | 1 1 | 3 1 | 3 | | 0.252940 | | 1 1 | 4 1 | 4 | | 0.225442 | | 1 1 | 7 1 | 7 | | 0.281690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044732 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041198 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036429 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049380 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039067 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030181 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.034337 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.034707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9183 % Double Excitation Contribution (+/-): 0.0000 % / 2.0817 % ||T1||/||T2|| : 6.8585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.551435 | | 1 1 | 2 1 | 2 | | -0.278259 | | 1 1 | 3 1 | 3 | | 0.689480 | | 1 1 | 6 1 | 6 | | 0.266870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.068014 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034640 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.044731 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029437 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035178 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030197 | | 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | -0.028978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028856 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= 0.241122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129503 3.523967 2 0.214669 5.841437 3 0.241122 6.561273 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 -7.778371699006388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7337 % Double Excitation Contribution (+/-): 0.0000 % / 1.2663 % ||T1||/||T2|| : 8.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.811913 | | 1 1 | 3 1 | 3 | | -0.477580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034773 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041535 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033175 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030519 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028432 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.034094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3513 % Double Excitation Contribution (+/-): 0.0000 % / 1.6487 % ||T1||/||T2|| : 7.7236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.847912 | | 1 1 | 3 1 | 3 | | 0.252940 | | 1 1 | 4 1 | 4 | | 0.225442 | | 1 1 | 7 1 | 7 | | 0.281690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044732 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041198 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036429 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049380 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039067 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030181 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.034337 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.034707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9183 % Double Excitation Contribution (+/-): 0.0000 % / 2.0817 % ||T1||/||T2|| : 6.8585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.551435 | | 1 1 | 2 1 | 2 | | -0.278259 | | 1 1 | 3 1 | 3 | | 0.689480 | | 1 1 | 6 1 | 6 | | 0.266870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.068014 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034640 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.044731 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029437 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035178 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030197 | | 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | -0.028978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028856 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= 0.214669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129503 3.523967 2 0.214669 5.841437 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 -7.804825196773781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7337 % Double Excitation Contribution (+/-): 0.0000 % / 1.2663 % ||T1||/||T2|| : 8.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.811913 | | 1 1 | 3 1 | 3 | | -0.477580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034773 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041535 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033175 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030519 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028432 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.034094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3513 % Double Excitation Contribution (+/-): 0.0000 % / 1.6487 % ||T1||/||T2|| : 7.7236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.847912 | | 1 1 | 3 1 | 3 | | 0.252940 | | 1 1 | 4 1 | 4 | | 0.225442 | | 1 1 | 7 1 | 7 | | 0.281690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044732 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041198 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036429 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049380 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039067 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030181 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.034337 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.034707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025680 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129503 3.523967 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.889990667808584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7337 % Double Excitation Contribution (+/-): 0.0000 % / 1.2663 % ||T1||/||T2|| : 8.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.811913 | | 1 1 | 3 1 | 3 | | -0.477580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034773 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041535 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033175 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030519 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028432 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.034094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022506 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.302244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1779737675 4.8429125654 2 0.2578136106 7.0154652126 3 0.3022439118 8.2244752097 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.841520291791117 @@ 2 2 -7.761680448644350 @@ 2 3 -7.717250147423254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7528 % Double Excitation Contribution : 9.2472 % ||T1||/||T2|| : 3.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.741383 | | 2 1 | 2 1 | 2 | | 0.541792 | | 2 1 | 3 1 | 3 | | 0.204336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5277 % Double Excitation Contribution : 8.4723 % ||T1||/||T2|| : 3.2868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592034 | | 2 1 | 2 1 | 2 | | 0.704320 | | 2 1 | 4 1 | 4 | | -0.243862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3930 % Double Excitation Contribution : 8.6070 % ||T1||/||T2|| : 3.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.090311 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.101833 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.093185 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129477 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.089957 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067208 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.080707 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.082334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058675 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= 0.302244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177974 4.842913 2 0.257814 7.015465 3 0.302244 8.224475 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 -7.717250147423255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7528 % Double Excitation Contribution : 9.2472 % ||T1||/||T2|| : 3.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.741383 | | 2 1 | 2 1 | 2 | | 0.541792 | | 2 1 | 3 1 | 3 | | 0.204336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5277 % Double Excitation Contribution : 8.4723 % ||T1||/||T2|| : 3.2868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592034 | | 2 1 | 2 1 | 2 | | 0.704320 | | 2 1 | 4 1 | 4 | | -0.243862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3930 % Double Excitation Contribution : 8.6070 % ||T1||/||T2|| : 3.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.090311 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.101833 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.093185 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129477 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.089957 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067208 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.080707 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.082334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058675 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= 0.257814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177974 4.842913 2 0.257814 7.015465 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.761680448644350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7528 % Double Excitation Contribution : 9.2472 % ||T1||/||T2|| : 3.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.741383 | | 2 1 | 2 1 | 2 | | 0.541792 | | 2 1 | 3 1 | 3 | | 0.204336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5277 % Double Excitation Contribution : 8.4723 % ||T1||/||T2|| : 3.2868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592034 | | 2 1 | 2 1 | 2 | | 0.704320 | | 2 1 | 4 1 | 4 | | -0.243862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058214 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177974 4.842913 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.841520291791117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7528 % Double Excitation Contribution : 9.2472 % ||T1||/||T2|| : 3.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.741383 | | 2 1 | 2 1 | 2 | | 0.541792 | | 2 1 | 3 1 | 3 | | 0.204336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060818 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.291093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1627652603 4.4290680348 2 0.2521295447 6.8607939102 3 0.2910933235 7.9210522673 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.856728798916675 @@ 2 2 -7.767364514593404 @@ 2 3 -7.728400735723650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3529 % Double Excitation Contribution (+/-): 0.0000 % / 1.6471 % ||T1||/||T2|| : 7.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.685303 | | 2 1 | 2 1 | 2 | | 0.594542 | | 2 1 | 3 1 | 3 | | 0.315583 | | 2 1 | 4 1 | 4 | | -0.206156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9450 % Double Excitation Contribution (+/-): 0.0000 % / 2.0550 % ||T1||/||T2|| : 6.9037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.703611 | | 2 1 | 2 1 | 2 | | -0.599172 | | 2 1 | 3 1 | 3 | | -0.213192 | | 2 1 | 4 1 | 4 | | 0.253715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0170 % Double Excitation Contribution (+/-): 0.0000 % / 1.9830 % ||T1||/||T2|| : 7.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.383971 | | 2 1 | 3 1 | 3 | | 0.883439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029157 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.046289 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.047901 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039338 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049003 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038733 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032095 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.032138 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.033269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028164 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= 0.291093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162765 4.429068 2 0.252130 6.860794 3 0.291093 7.921052 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 -7.728400735723650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3529 % Double Excitation Contribution (+/-): 0.0000 % / 1.6471 % ||T1||/||T2|| : 7.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.685303 | | 2 1 | 2 1 | 2 | | 0.594542 | | 2 1 | 3 1 | 3 | | 0.315583 | | 2 1 | 4 1 | 4 | | -0.206156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9450 % Double Excitation Contribution (+/-): 0.0000 % / 2.0550 % ||T1||/||T2|| : 6.9037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.703611 | | 2 1 | 2 1 | 2 | | -0.599172 | | 2 1 | 3 1 | 3 | | -0.213192 | | 2 1 | 4 1 | 4 | | 0.253715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0170 % Double Excitation Contribution (+/-): 0.0000 % / 1.9830 % ||T1||/||T2|| : 7.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.383971 | | 2 1 | 3 1 | 3 | | 0.883439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029157 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.046289 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.047901 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039338 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049003 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038733 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032095 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.032138 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.033269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028164 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= 0.252130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162765 4.429068 2 0.252130 6.860794 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.767364514593404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3529 % Double Excitation Contribution (+/-): 0.0000 % / 1.6471 % ||T1||/||T2|| : 7.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.685303 | | 2 1 | 2 1 | 2 | | 0.594542 | | 2 1 | 3 1 | 3 | | 0.315583 | | 2 1 | 4 1 | 4 | | -0.206156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9450 % Double Excitation Contribution (+/-): 0.0000 % / 2.0550 % ||T1||/||T2|| : 6.9037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.703611 | | 2 1 | 2 1 | 2 | | -0.599172 | | 2 1 | 3 1 | 3 | | -0.213192 | | 2 1 | 4 1 | 4 | | 0.253715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028671 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162765 4.429068 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.856728798916675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3529 % Double Excitation Contribution (+/-): 0.0000 % / 1.6471 % ||T1||/||T2|| : 7.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.685303 | | 2 1 | 2 1 | 2 | | 0.594542 | | 2 1 | 3 1 | 3 | | 0.315583 | | 2 1 | 4 1 | 4 | | -0.206156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025668 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.302244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1779737675 4.8429125654 2 0.2578136106 7.0154652126 3 0.3022439118 8.2244752097 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.841520291791117 @@ 3 2 -7.761680448644347 @@ 3 3 -7.717250147423238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7528 % Double Excitation Contribution : 9.2472 % ||T1||/||T2|| : 3.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.741383 | | 3 1 | 2 1 | 2 | | 0.541792 | | 3 1 | 3 1 | 3 | | 0.204336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5277 % Double Excitation Contribution : 8.4723 % ||T1||/||T2|| : 3.2868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592034 | | 3 1 | 2 1 | 2 | | 0.704320 | | 3 1 | 4 1 | 4 | | -0.243862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3930 % Double Excitation Contribution : 8.6070 % ||T1||/||T2|| : 3.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.090311 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.101833 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.093185 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129477 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.089957 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067208 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.080707 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.082334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058675 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= 0.302244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177974 4.842913 2 0.257814 7.015465 3 0.302244 8.224475 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 -7.717250147423239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7528 % Double Excitation Contribution : 9.2472 % ||T1||/||T2|| : 3.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.741383 | | 3 1 | 2 1 | 2 | | 0.541792 | | 3 1 | 3 1 | 3 | | 0.204336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5277 % Double Excitation Contribution : 8.4723 % ||T1||/||T2|| : 3.2868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592034 | | 3 1 | 2 1 | 2 | | 0.704320 | | 3 1 | 4 1 | 4 | | -0.243862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3930 % Double Excitation Contribution : 8.6070 % ||T1||/||T2|| : 3.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.090311 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.101833 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.093185 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129477 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.089957 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067208 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.080707 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.082334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058675 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= 0.257814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177974 4.842913 2 0.257814 7.015465 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.761680448644346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7528 % Double Excitation Contribution : 9.2472 % ||T1||/||T2|| : 3.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.741383 | | 3 1 | 2 1 | 2 | | 0.541792 | | 3 1 | 3 1 | 3 | | 0.204336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5277 % Double Excitation Contribution : 8.4723 % ||T1||/||T2|| : 3.2868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592034 | | 3 1 | 2 1 | 2 | | 0.704320 | | 3 1 | 4 1 | 4 | | -0.243862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058214 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177974 4.842913 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.841520291791116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7528 % Double Excitation Contribution : 9.2472 % ||T1||/||T2|| : 3.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.741383 | | 3 1 | 2 1 | 2 | | 0.541792 | | 3 1 | 3 1 | 3 | | 0.204336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060818 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.291093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1627652603 4.4290680348 2 0.2521295447 6.8607939102 3 0.2910933235 7.9210522673 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.856728798916674 @@ 3 2 -7.767364514593400 @@ 3 3 -7.728400735723638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3529 % Double Excitation Contribution (+/-): 0.0000 % / 1.6471 % ||T1||/||T2|| : 7.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.685303 | | 3 1 | 2 1 | 2 | | 0.594542 | | 3 1 | 3 1 | 3 | | 0.315583 | | 3 1 | 4 1 | 4 | | -0.206156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9450 % Double Excitation Contribution (+/-): 0.0000 % / 2.0550 % ||T1||/||T2|| : 6.9037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.703611 | | 3 1 | 2 1 | 2 | | -0.599172 | | 3 1 | 3 1 | 3 | | -0.213192 | | 3 1 | 4 1 | 4 | | 0.253715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0170 % Double Excitation Contribution (+/-): 0.0000 % / 1.9830 % ||T1||/||T2|| : 7.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.383971 | | 3 1 | 3 1 | 3 | | 0.883439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029157 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.046289 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.047901 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039338 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049003 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038733 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032095 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.032138 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.033269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028164 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= 0.291093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162765 4.429068 2 0.252130 6.860794 3 0.291093 7.921052 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 -7.728400735723638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3529 % Double Excitation Contribution (+/-): 0.0000 % / 1.6471 % ||T1||/||T2|| : 7.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.685303 | | 3 1 | 2 1 | 2 | | 0.594542 | | 3 1 | 3 1 | 3 | | 0.315583 | | 3 1 | 4 1 | 4 | | -0.206156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9450 % Double Excitation Contribution (+/-): 0.0000 % / 2.0550 % ||T1||/||T2|| : 6.9037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.703611 | | 3 1 | 2 1 | 2 | | -0.599172 | | 3 1 | 3 1 | 3 | | -0.213192 | | 3 1 | 4 1 | 4 | | 0.253715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0170 % Double Excitation Contribution (+/-): 0.0000 % / 1.9830 % ||T1||/||T2|| : 7.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.383971 | | 3 1 | 3 1 | 3 | | 0.883439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029157 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.046289 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.047901 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039338 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049003 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038733 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032095 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.032138 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.033269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028164 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= 0.252130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162765 4.429068 2 0.252130 6.860794 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.767364514593400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3529 % Double Excitation Contribution (+/-): 0.0000 % / 1.6471 % ||T1||/||T2|| : 7.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.685303 | | 3 1 | 2 1 | 2 | | 0.594542 | | 3 1 | 3 1 | 3 | | 0.315583 | | 3 1 | 4 1 | 4 | | -0.206156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9450 % Double Excitation Contribution (+/-): 0.0000 % / 2.0550 % ||T1||/||T2|| : 6.9037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.703611 | | 3 1 | 2 1 | 2 | | -0.599172 | | 3 1 | 3 1 | 3 | | -0.213192 | | 3 1 | 4 1 | 4 | | 0.253715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028671 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162765 4.429068 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.856728798916675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3529 % Double Excitation Contribution (+/-): 0.0000 % / 1.6471 % ||T1||/||T2|| : 7.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.685303 | | 3 1 | 2 1 | 2 | | 0.594542 | | 3 1 | 3 1 | 3 | | 0.315583 | | 3 1 | 4 1 | 4 | | -0.206156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025668 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.576548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3010475000 8.1919191870 2 0.5495183994 14.9531562954 3 0.5765477177 15.6886614626 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.718446559278076 @@ 4 2 -7.469975659885796 @@ 4 3 -7.442946341509376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3608 % Double Excitation Contribution : 8.6392 % ||T1||/||T2|| : 3.2520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.099848 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.107144 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.096201 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119593 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.086194 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.076473 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.076807 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.082229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9173 % Double Excitation Contribution : 36.0827 % ||T1||/||T2|| : 1.3309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.473389 | | 4 1 | 3 1 | 3 | | 0.625424 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.124491 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.155400 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.128886 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.155400 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.185452 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.164400 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.128886 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.164400 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.122815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.159897 Printed all double excitations greater than 0.120138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1683 % Double Excitation Contribution : 19.8317 % ||T1||/||T2|| : 2.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.822045 | | 4 1 | 3 1 | 3 | | -0.349239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098877 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104107 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.099958 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.104108 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.089198 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.098965 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.099958 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.098965 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.097960 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.096026 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.100958 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.091797 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.179074 Printed all double excitations greater than 0.089066 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= 0.576548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301047 8.191919 2 0.549518 14.953156 3 0.576548 15.688661 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 -7.442946341509376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3608 % Double Excitation Contribution : 8.6392 % ||T1||/||T2|| : 3.2520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.099848 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.107144 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.096201 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119593 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.086194 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.076473 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.076807 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.082229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9173 % Double Excitation Contribution : 36.0827 % ||T1||/||T2|| : 1.3309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.473389 | | 4 1 | 3 1 | 3 | | 0.625424 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.124491 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.155400 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.128886 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.155400 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.185452 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.164400 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.128886 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.164400 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.122815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.159897 Printed all double excitations greater than 0.120138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1683 % Double Excitation Contribution : 19.8317 % ||T1||/||T2|| : 2.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.822045 | | 4 1 | 3 1 | 3 | | -0.349239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098877 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104107 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.099958 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.104108 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.089198 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.098965 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.099958 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.098965 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.097960 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.096026 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.100958 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.091797 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.179074 Printed all double excitations greater than 0.089066 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= 0.549518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301047 8.191919 2 0.549518 14.953156 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.469975659885799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3608 % Double Excitation Contribution : 8.6392 % ||T1||/||T2|| : 3.2520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.099848 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.107144 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.096201 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119593 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.086194 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.076473 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.076807 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.082229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9173 % Double Excitation Contribution : 36.0827 % ||T1||/||T2|| : 1.3309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.473389 | | 4 1 | 3 1 | 3 | | 0.625424 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.124491 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.155400 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.128886 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.155400 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.185452 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.164400 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.128886 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.164400 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.122815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.159897 Printed all double excitations greater than 0.120138 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301047 8.191919 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.718446559278076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3608 % Double Excitation Contribution : 8.6392 % ||T1||/||T2|| : 3.2520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.099848 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.107144 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.096201 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119593 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.086194 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.076473 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.076807 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.082229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058785 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.581085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3008929243 8.1877129680 2 0.5613840689 15.2760375892 3 0.5810850639 15.8121289333 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.718601134987286 @@ 4 2 -7.458109990304997 @@ 4 3 -7.438408995310952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8498 % Double Excitation Contribution (+/-): 0.0000 % / 2.1502 % ||T1||/||T2|| : 6.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.050885 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.054787 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.048564 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061386 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044201 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039603 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.039360 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.042455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8990 % Double Excitation Contribution (+/-): 0.0000 % / 2.1010 % ||T1||/||T2|| : 6.8262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.744872 | | 4 1 | 3 1 | 3 | | -0.630210 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038873 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.041256 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037404 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043663 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030391 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.031763 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.032065 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.031425 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032974 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029394 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8489 % Double Excitation Contribution (+/-): 0.0000 % / 2.1511 % ||T1||/||T2|| : 6.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.636510 | | 4 1 | 3 1 | 3 | | 0.752956 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.033829 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.036171 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.032874 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039212 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.037147 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.039804 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.034392 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044139 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.032008 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | 0.029985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029333 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= 0.581085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300893 8.187713 2 0.561384 15.276038 3 0.581085 15.812129 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 -7.438408995310952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8498 % Double Excitation Contribution (+/-): 0.0000 % / 2.1502 % ||T1||/||T2|| : 6.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.050885 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.054787 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.048564 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061386 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044201 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039603 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.039360 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.042455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8990 % Double Excitation Contribution (+/-): 0.0000 % / 2.1010 % ||T1||/||T2|| : 6.8262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.744872 | | 4 1 | 3 1 | 3 | | -0.630210 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038873 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.041256 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037404 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043663 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030391 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.031763 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.032065 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.031425 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032974 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029394 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8489 % Double Excitation Contribution (+/-): 0.0000 % / 2.1511 % ||T1||/||T2|| : 6.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.636510 | | 4 1 | 3 1 | 3 | | 0.752956 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.033829 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.036171 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.032874 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039212 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.037147 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.039804 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.034392 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044139 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.032008 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | 0.029985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029333 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= 0.561384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300893 8.187713 2 0.561384 15.276038 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 -7.458109990305000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8498 % Double Excitation Contribution (+/-): 0.0000 % / 2.1502 % ||T1||/||T2|| : 6.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.050885 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.054787 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.048564 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061386 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044201 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039603 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.039360 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.042455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8990 % Double Excitation Contribution (+/-): 0.0000 % / 2.1010 % ||T1||/||T2|| : 6.8262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.744872 | | 4 1 | 3 1 | 3 | | -0.630210 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038873 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.041256 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037404 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043663 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030391 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.031763 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.032065 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.031425 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032974 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029394 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028989 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300893 8.187713 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.718601134987287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8498 % Double Excitation Contribution (+/-): 0.0000 % / 2.1502 % ||T1||/||T2|| : 6.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.050885 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.054787 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.048564 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061386 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044201 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039603 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.039360 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.042455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029327 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9825615944 Total MP2 energy: -8.0119634692 Total CC2 energy: -8.0120402939 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1512980 | 4.11703 | 33206.076 | 96.01 | | ^1A1 | 2 | 0.2349575 | 6.39352 | 51567.203 | 95.72 | | ^1A1 | 3 | 0.2520425 | 6.85843 | 55316.938 | 96.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1331422 | 3.62298 | 29221.344 | 99.49 | | ^3A1 | 2 | 0.2191503 | 5.96338 | 48097.940 | 99.28 | | ^3A1 | 3 | 0.2461350 | 6.69767 | 54020.395 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1866628 | 5.07935 | 40967.755 | 95.46 | | ^1B1 | 2 | 0.2643051 | 7.19211 | 58008.258 | 95.57 | | ^1B1 | 3 | 0.3106188 | 8.45237 | 68172.945 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1685905 | 4.58758 | 37001.329 | 99.44 | | ^3B1 | 2 | 0.2575042 | 7.00705 | 56515.641 | 98.97 | | ^3B1 | 3 | 0.2980804 | 8.11118 | 65421.076 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1866628 | 5.07935 | 40967.755 | 95.46 | | ^1B2 | 2 | 0.2643051 | 7.19211 | 58008.258 | 95.57 | | ^1B2 | 3 | 0.3106188 | 8.45237 | 68172.945 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1685905 | 4.58758 | 37001.329 | 99.44 | | ^3B2 | 2 | 0.2575042 | 7.00705 | 56515.641 | 98.97 | | ^3B2 | 3 | 0.2980804 | 8.11118 | 65421.076 | 99.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3083262 | 8.38998 | 67669.773 | 95.59 | | ^1A2 | 2 | 0.5698539 | 15.50651 | 125068.466 | 95.01 | | ^1A2 | 3 | 0.5912049 | 16.08750 | 129754.466 | 95.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3092182 | 8.41426 | 67865.552 | 99.12 | | ^3A2 | 2 | 0.5699701 | 15.50968 | 125093.986 | 99.21 | | ^3A2 | 3 | 0.5899293 | 16.05279 | 129474.517 | 99.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8607422760 2 ^1A1 -7.7770828250 3 ^1A1 -7.7599977755 1 ^3A1 -7.8788980534 2 ^3A1 -7.7928899506 3 ^3A1 -7.7659052615 1 ^1B1 -7.8253774675 2 ^1B1 -7.7477352225 3 ^1B1 -7.7014214969 1 ^3B1 -7.8434498316 2 ^3B1 -7.7545360860 3 ^3B1 -7.7139599350 1 ^1B2 -7.8253774675 2 ^1B2 -7.7477352225 3 ^1B2 -7.7014214969 1 ^3B2 -7.8434498316 2 ^3B2 -7.7545360860 3 ^3B2 -7.7139599350 1 ^1A2 -7.7037141181 2 ^1A2 -7.4421864265 3 ^1A2 -7.4208354394 1 ^3A2 -7.7028220829 2 ^3A2 -7.4420701495 3 ^3A2 -7.4221109834 Total SCF energy: -7.9825615944 Total RSTAR energy: -8.0120402939 Total CCSD energy: -8.0194940534 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1422872 | 3.87183 | 31228.434 | 91.06 | | ^1A1 | 2 | 0.2278447 | 6.19997 | 50006.135 | 91.36 | | ^1A1 | 3 | 0.2460494 | 6.69534 | 54001.595 | 92.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1295034 | 3.52397 | 28422.711 | 98.73 | | ^3A1 | 2 | 0.2146689 | 5.84144 | 47114.367 | 98.35 | | ^3A1 | 3 | 0.2411224 | 6.56127 | 52920.240 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1779738 | 4.84291 | 39060.726 | 90.75 | | ^1B1 | 2 | 0.2578136 | 7.01547 | 56583.546 | 91.53 | | ^1B1 | 3 | 0.3022439 | 8.22448 | 66334.871 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1627653 | 4.42907 | 35722.845 | 98.35 | | ^3B1 | 2 | 0.2521295 | 6.86079 | 55336.038 | 97.94 | | ^3B1 | 3 | 0.2910933 | 7.92105 | 63887.598 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1779738 | 4.84291 | 39060.726 | 90.75 | | ^1B2 | 2 | 0.2578136 | 7.01547 | 56583.546 | 91.53 | | ^1B2 | 3 | 0.3022439 | 8.22448 | 66334.871 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1627653 | 4.42907 | 35722.845 | 98.35 | | ^3B2 | 2 | 0.2521295 | 6.86079 | 55336.038 | 97.94 | | ^3B2 | 3 | 0.2910933 | 7.92105 | 63887.598 | 98.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3010475 | 8.19192 | 66072.288 | 91.36 | | ^1A2 | 2 | 0.5495184 | 14.95316 | 120605.346 | 63.92 | | ^1A2 | 3 | 0.5765477 | 15.68866 | 126537.596 | 80.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3008929 | 8.18771 | 66038.362 | 97.85 | | ^3A2 | 2 | 0.5613841 | 15.27604 | 123209.560 | 97.90 | | ^3A2 | 3 | 0.5810851 | 15.81213 | 127533.428 | 97.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8772068381 2 ^1A1 -7.7916493377 3 ^1A1 -7.7734446783 1 ^3A1 -7.8899906540 2 ^3A1 -7.8048252000 3 ^3A1 -7.7783716948 1 ^1B1 -7.8415202870 2 ^1B1 -7.7616804435 3 ^1B1 -7.7172501414 1 ^3B1 -7.8567287958 2 ^3B1 -7.7673645109 3 ^3B1 -7.7284007336 1 ^1B2 -7.8415202870 2 ^1B2 -7.7616804435 3 ^1B2 -7.7172501414 1 ^3B2 -7.8567287958 2 ^3B2 -7.7673645109 3 ^3B2 -7.7284007336 1 ^1A2 -7.7184465540 2 ^1A2 -7.4699756565 3 ^1A2 -7.4429463371 1 ^3A2 -7.7186011319 2 ^3A2 -7.4581099879 3 ^3A2 -7.4384089932 Total SCF energy: -7.9825615944 Total RSTAR energy: -8.0194940534 Total CC3 energy: -8.0194940592 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1422872 | 3.87183 | 31228.436 | 91.06 | | ^1A1 | 2 | 0.2278447 | 6.19997 | 50006.134 | 91.36 | | ^1A1 | 3 | 0.2460494 | 6.69534 | 54001.597 | 92.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1295034 | 3.52397 | 28422.709 | 98.73 | | ^3A1 | 2 | 0.2146689 | 5.84144 | 47114.369 | 98.35 | | ^3A1 | 3 | 0.2411224 | 6.56127 | 52920.241 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1779738 | 4.84291 | 39060.727 | 90.75 | | ^1B1 | 2 | 0.2578136 | 7.01547 | 56583.547 | 91.53 | | ^1B1 | 3 | 0.3022439 | 8.22448 | 66334.871 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1627653 | 4.42907 | 35722.845 | 98.35 | | ^3B1 | 2 | 0.2521295 | 6.86079 | 55336.038 | 97.94 | | ^3B1 | 3 | 0.2910933 | 7.92105 | 63887.599 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1779738 | 4.84291 | 39060.727 | 90.75 | | ^1B2 | 2 | 0.2578136 | 7.01547 | 56583.547 | 91.53 | | ^1B2 | 3 | 0.3022439 | 8.22448 | 66334.871 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1627653 | 4.42907 | 35722.845 | 98.35 | | ^3B2 | 2 | 0.2521295 | 6.86079 | 55336.038 | 97.94 | | ^3B2 | 3 | 0.2910933 | 7.92105 | 63887.599 | 98.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3010475 | 8.19192 | 66072.288 | 91.36 | | ^1A2 | 2 | 0.5495184 | 14.95316 | 120605.347 | 63.92 | | ^1A2 | 3 | 0.5765477 | 15.68866 | 126537.597 | 80.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3008929 | 8.18771 | 66038.363 | 97.85 | | ^3A2 | 2 | 0.5613841 | 15.27604 | 123209.560 | 97.90 | | ^3A2 | 3 | 0.5810851 | 15.81213 | 127533.429 | 97.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8772068334 2 ^1A1 -7.7916493473 3 ^1A1 -7.7734446787 1 ^3A1 -7.8899906678 2 ^3A1 -7.8048251968 3 ^3A1 -7.7783716990 1 ^1B1 -7.8415202918 2 ^1B1 -7.7616804486 3 ^1B1 -7.7172501474 1 ^3B1 -7.8567287989 2 ^3B1 -7.7673645146 3 ^3B1 -7.7284007357 1 ^1B2 -7.8415202918 2 ^1B2 -7.7616804486 3 ^1B2 -7.7172501474 1 ^3B2 -7.8567287989 2 ^3B2 -7.7673645146 3 ^3B2 -7.7284007357 1 ^1A2 -7.7184465593 2 ^1A2 -7.4699756599 3 ^1A2 -7.4429463415 1 ^3A2 -7.7186011350 2 ^3A2 -7.4581099903 3 ^3A2 -7.4384089953 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 885.041 231.069 Date and time (Linux) : Sat Jan 18 07:30:47 2020 Host name : nazare108 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 minutes 50 seconds Total wall time used in DALTON: 3 minutes 52 seconds Date and time (Linux) : Sat Jan 18 07:30:47 2020 Host name : nazare108