************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:36:54 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.91 seconds Total CPU time used in HERMIT: 2.05 seconds Total wall time used in HERMIT: 0.53 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 07:36:54 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.84 seconds WALL time used in FORMSUP is 0.26 seconds @ 1 -7.94144419558 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 : 1.404 0.401 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.982561594445 @ Nuclear repulsion: 1.111111111111 @ Electronic energy: -9.093672705556 @ Final gradient norm: 0.000000303162 Date and time (Linux) : Sat Jan 18 07:36:55 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0023 -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 : 1.49 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Sat Jan 18 07:36:55 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -8.0411686747436431 Iter. 1: Coupled cluster CC2 energy : -8.0411652784705758 Iter. 2: Coupled cluster CC2 energy : -8.0412754665682744 Iter. 3: Coupled cluster CC2 energy : -8.0412793261313098 Iter. 4: Coupled cluster CC2 energy : -8.0412761528170069 Iter. 5: Coupled cluster CC2 energy : -8.0412767627417736 Iter. 6: Coupled cluster CC2 energy : -8.0412768612565433 Iter. 7: Coupled cluster CC2 energy : -8.0412768161835899 Iter. 8: Coupled cluster CC2 energy : -8.0412768201494185 CC2 energy converged to within 0.10D-07 is -8.041276820149 Final 2-norm of the CC vector function: 5.18943109D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9825615944 Total MP2 energy: -8.0411686747 Total CC2 energy: -8.0412768201 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1496475783 4.0721177489 2 0.2350202348 6.3952259065 3 0.2516193018 6.8469094954 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.891629241861551 @@ 1 2 -7.806256585342059 @@ 1 3 -7.789657518368742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9935 % Double Excitation Contribution : 4.0065 % ||T1||/||T2|| : 4.8949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.845060 | | 1 1 | 3 2 | 47 | | -0.411314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.073558 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.103136 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.058061 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.064643 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.044235 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.041289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.040032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7043 % Double Excitation Contribution : 4.2957 % ||T1||/||T2|| : 4.7201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.210561 | | 1 1 | 2 2 | 46 | | 0.916153 | | 1 1 | 6 2 | 50 | | -0.209332 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.083803 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.080646 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.066248 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.087381 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.060247 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.041659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1856 % Double Excitation Contribution : 3.8144 % ||T1||/||T2|| : 5.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.444486 | | 1 1 | 3 2 | 47 | | 0.838206 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049590 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.040369 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.073509 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.064014 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.078643 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.049502 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.039835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039061 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1317984025 3.5864169683 2 0.2193472452 5.9687421654 3 0.2458270780 6.6892950678 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909478417662564 @@ 1 2 -7.821929574917652 @@ 1 3 -7.795449742182350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4756 % Double Excitation Contribution (+/-): 0.0070 % / 0.5173 % ||T1||/||T2|| : 13.7733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.804613 | | 1 1 | 3 2 | 47 | | -0.487690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.015321 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.015156 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.025385 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.026130 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021281 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019343 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.015646 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.018831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2768 % Double Excitation Contribution (+/-): 0.0028 % / 0.7205 % ||T1||/||T2|| : 11.7160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.839673 | | 1 1 | 3 2 | 47 | | 0.254286 | | 1 1 | 4 2 | 48 | | 0.233423 | | 1 1 | 7 2 | 51 | | 0.289674 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.033972 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026903 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.026325 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.032671 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.026920 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.019268 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.019427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8802 % Double Excitation Contribution (+/-): 0.0042 % / 1.1156 % ||T1||/||T2|| : 9.3969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.563035 | | 1 1 | 2 2 | 46 | | -0.314867 | | 1 1 | 3 2 | 47 | | 0.671144 | | 1 1 | 6 2 | 50 | | 0.272139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.059463 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.029333 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.032779 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.026119 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.024058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021164 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1857595116 5.0547734395 2 0.2637609020 7.1772992427 3 0.3105950572 8.4517214344 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855517308596383 @@ 2 2 -7.777515918193460 @@ 2 3 -7.730681762977622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4481 % Double Excitation Contribution : 4.5519 % ||T1||/||T2|| : 4.5792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.766878 | | 2 1 | 2 2 | 26 | | 0.551239 | | 2 1 | 3 2 | 27 | | 0.196697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.071727 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.068749 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.063306 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063382 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046734 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.051998 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.048786 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5559 % Double Excitation Contribution : 4.4441 % ||T1||/||T2|| : 4.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.593187 | | 2 1 | 2 2 | 26 | | 0.729526 | | 2 1 | 4 2 | 28 | | -0.250654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057711 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.053009 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.048603 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060467 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.042685 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061492 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.065645 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.054646 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058603 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9523 % Double Excitation Contribution : 4.0477 % ||T1||/||T2|| : 4.8688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.948809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.063874 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.068926 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.066226 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088719 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.059371 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.046566 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.048225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195911 Printed all double excitations greater than 0.040238 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1679327108 4.5696815152 2 0.2573223981 7.0020986397 3 0.2979522788 8.1076939353 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.873344109341144 @@ 2 2 -7.783954422080592 @@ 2 3 -7.743324541325963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4276 % Double Excitation Contribution (+/-): 0.0053 % / 0.5672 % ||T1||/||T2|| : 13.1793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.680877 | | 2 1 | 2 2 | 26 | | 0.598970 | | 2 1 | 3 2 | 27 | | 0.323945 | | 2 1 | 4 2 | 28 | | -0.214960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.022427 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.023444 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.020621 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024945 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018390 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.015671 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.015132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9594 % Double Excitation Contribution (+/-): 0.0039 % / 1.0366 % ||T1||/||T2|| : 9.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.716979 | | 2 1 | 2 2 | 26 | | -0.588002 | | 2 1 | 3 2 | 27 | | -0.224040 | | 2 1 | 4 2 | 28 | | 0.251179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033977 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035803 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030309 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036542 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.026679 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.023400 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.020879 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1717 % Double Excitation Contribution (+/-): 0.0038 % / 0.8245 % ||T1||/||T2|| : 10.9422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.408290 | | 2 1 | 3 2 | 27 | | 0.879073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.018451 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018576 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021376 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.032676 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.031834 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026379 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.028539 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018202 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1857595116 5.0547734395 2 0.2637609020 7.1772992427 3 0.3105950572 8.4517214344 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855517308596379 @@ 3 2 -7.777515918193457 @@ 3 3 -7.730681762977605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4481 % Double Excitation Contribution : 4.5519 % ||T1||/||T2|| : 4.5792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.766878 | | 3 1 | 2 2 | 26 | | 0.551239 | | 3 1 | 3 2 | 27 | | 0.196697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.071727 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.068749 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.063306 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.063382 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046734 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.051998 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.048786 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5559 % Double Excitation Contribution : 4.4441 % ||T1||/||T2|| : 4.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.593187 | | 3 1 | 2 2 | 26 | | 0.729526 | | 3 1 | 4 2 | 28 | | -0.250654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057711 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.053009 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.048603 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060467 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.042685 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061492 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.065645 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.054646 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.058603 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9523 % Double Excitation Contribution : 4.0477 % ||T1||/||T2|| : 4.8688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.948809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.063874 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.068926 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.066226 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088719 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.059371 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.046566 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.048225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195911 Printed all double excitations greater than 0.040238 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1679327108 4.5696815152 2 0.2573223981 7.0020986397 3 0.2979522788 8.1076939353 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.873344109341145 @@ 3 2 -7.783954422080591 @@ 3 3 -7.743324541325953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4276 % Double Excitation Contribution (+/-): 0.0053 % / 0.5672 % ||T1||/||T2|| : 13.1793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.680877 | | 3 1 | 2 2 | 26 | | 0.598970 | | 3 1 | 3 2 | 27 | | 0.323945 | | 3 1 | 4 2 | 28 | | -0.214960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.022427 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.023444 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.020621 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024945 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018390 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.015671 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.015132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9594 % Double Excitation Contribution (+/-): 0.0039 % / 1.0366 % ||T1||/||T2|| : 9.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.716979 | | 3 1 | 2 2 | 26 | | -0.588002 | | 3 1 | 3 2 | 27 | | -0.224040 | | 3 1 | 4 2 | 28 | | 0.251179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.033977 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035803 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030309 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036542 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.026679 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.023400 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.020879 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1717 % Double Excitation Contribution (+/-): 0.0038 % / 0.8245 % ||T1||/||T2|| : 10.9422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.408290 | | 3 1 | 3 2 | 27 | | 0.879073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.018451 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018576 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021376 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.032676 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.031834 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026379 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.028539 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018202 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083185664 8.3897749686 2 0.5694320897 15.4950353756 3 0.5910598906 16.0835577741 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.732958253778192 @@ 4 2 -7.471844730400573 @@ 4 3 -7.450216929554320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5713 % Double Excitation Contribution : 4.4287 % ||T1||/||T2|| : 4.6454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.967658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.082714 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.081347 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.078099 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.078296 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.059094 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043370 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.043604 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.044943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0007 % Double Excitation Contribution : 4.9993 % ||T1||/||T2|| : 4.3592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.799967 | | 4 1 | 3 2 | 14 | | 0.534488 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.046739 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.064533 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.065060 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.058254 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057876 | | 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.044987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194937 Printed all double excitations greater than 0.044718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5476 % Double Excitation Contribution : 4.4524 % ||T1||/||T2|| : 4.6325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.549166 | | 4 1 | 3 2 | 14 | | -0.804711 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.046418 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.050710 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.049312 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.042498 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.049744 | | 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.051555 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.051504 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.059667 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.042744 | | 4 1 1 1 | 4 11 2 2 | 15 55 | 3507 | 0.042464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3092166320 8.4142125771 2 0.5696389463 15.5006642278 3 0.5897145619 16.0469495176 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.732060188161751 @@ 4 2 -7.471637873884043 @@ 4 3 -7.451562258265014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1132 % Double Excitation Contribution (+/-): 0.0034 % / 0.8834 % ||T1||/||T2|| : 10.5717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.984437 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.036893 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.037569 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.033331 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038737 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.028374 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022375 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.021338 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.023207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1977 % Double Excitation Contribution (+/-): 0.0041 % / 0.7981 % ||T1||/||T2|| : 11.1196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.740486 | | 4 1 | 3 2 | 14 | | -0.645785 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.026977 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.026863 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.024898 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025497 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018628 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.019224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1845 % Double Excitation Contribution (+/-): 0.0041 % / 0.8113 % ||T1||/||T2|| : 11.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.654058 | | 4 1 | 3 2 | 14 | | 0.746912 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.026094 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.026075 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023539 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024811 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.023435 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.023824 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.020552 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023247 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.018571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018061 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0412768201494185 Iter. 1: Coupled cluster CCSD energy : -8.0497076122642426 Iter. 2: Coupled cluster CCSD energy : -8.0529255022087760 Iter. 3: Coupled cluster CCSD energy : -8.0529277519248339 Iter. 4: Coupled cluster CCSD energy : -8.0528944449170403 Iter. 5: Coupled cluster CCSD energy : -8.0529220474005356 Iter. 6: Coupled cluster CCSD energy : -8.0529308622194637 Iter. 7: Coupled cluster CCSD energy : -8.0529293280876661 Iter. 8: Coupled cluster CCSD energy : -8.0529297356384060 Iter. 9: Coupled cluster CCSD energy : -8.0529297594493574 Iter. 10: Coupled cluster CCSD energy : -8.0529297476758046 Iter. 11: Coupled cluster CCSD energy : -8.0529297498771282 CCSD energy converged to within 0.10D-07 is -8.052929749877 Final 2-norm of the CC vector function: 1.15939985D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9825615944 Total RSTAR energy: -8.0412768201 Total CCSD energy: -8.0529297499 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1410029684 3.8368859477 2 0.2283080315 6.2125775641 3 0.2460105466 6.6942875021 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.911926781482977 @@ 1 2 -7.824621718350286 @@ 1 3 -7.806919203319095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3048 % Double Excitation Contribution : 8.6952 % ||T1||/||T2|| : 3.2405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.817966 | | 1 1 | 3 2 | 47 | | -0.411138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.084793 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.132869 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.085715 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101097 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065374 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.073980 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.061192 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.067655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.191107 Printed all double excitations greater than 0.058975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5269 % Double Excitation Contribution : 8.4731 % ||T1||/||T2|| : 3.2866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.895178 | | 1 1 | 6 2 | 50 | | -0.205975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.098783 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.103974 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.089495 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.121333 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088001 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065055 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.073172 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.074108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.191339 Printed all double excitations greater than 0.058217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6536 % Double Excitation Contribution : 7.3464 % ||T1||/||T2|| : 3.5514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.463123 | | 1 1 | 3 2 | 47 | | 0.806346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.088874 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.082936 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.113108 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.070149 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.069414 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.062953 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.065940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192513 Printed all double excitations greater than 0.054209 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1280489369 3.4843888194 2 0.2151535495 5.8546259004 3 0.2411123799 6.5610016064 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.924880812985380 @@ 1 2 -7.837776200347182 @@ 1 3 -7.811817370008189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7470 % Double Excitation Contribution (+/-): 0.0096 % / 1.2434 % ||T1||/||T2|| : 8.8774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.808363 | | 1 1 | 3 2 | 47 | | -0.480984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034287 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040269 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032370 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030164 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.027660 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3881 % Double Excitation Contribution (+/-): 0.0030 % / 1.6089 % ||T1||/||T2|| : 7.8127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.848573 | | 1 1 | 3 2 | 47 | | 0.251113 | | 1 1 | 4 2 | 48 | | 0.228754 | | 1 1 | 7 2 | 51 | | 0.280156 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.043883 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040560 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036075 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048646 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038636 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029967 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.033874 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9562 % Double Excitation Contribution (+/-): 0.0049 % / 2.0388 % ||T1||/||T2|| : 6.9230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.558126 | | 1 1 | 2 2 | 46 | | -0.271254 | | 1 1 | 3 2 | 47 | | 0.686885 | | 1 1 | 6 2 | 50 | | 0.268433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.067214 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034503 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.044643 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.028640 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034202 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.029604 | | 1 1 1 1 | 15 3 2 2 | 59 47 | (-) 1758 | -0.028604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028592 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1774285221 4.8280756849 2 0.2576562453 7.0111830862 3 0.3025853263 8.2337655698 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.875501227768551 @@ 2 2 -7.795273504532495 @@ 2 3 -7.750344423592845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9549 % Double Excitation Contribution : 9.0451 % ||T1||/||T2|| : 3.1711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.736216 | | 2 1 | 2 2 | 26 | | 0.548484 | | 2 1 | 3 2 | 27 | | 0.203437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.080800 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.085484 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077497 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092244 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065667 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062353 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064819 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064802 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066644 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062423 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.064708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.190741 Printed all double excitations greater than 0.060150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7229 % Double Excitation Contribution : 8.2771 % ||T1||/||T2|| : 3.3289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.599906 | | 2 1 | 2 2 | 26 | | 0.697215 | | 2 1 | 4 2 | 28 | | -0.249651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060665 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065359 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057658 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081043 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061256 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073824 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.080482 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071491 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083252 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059106 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062394 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.191544 Printed all double excitations greater than 0.057540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5587 % Double Excitation Contribution : 8.4413 % ||T1||/||T2|| : 3.2934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.089139 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.100509 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.092440 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127791 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.088999 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066848 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.079758 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.081873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191373 Printed all double excitations greater than 0.058108 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621113347 4.4112738136 2 0.2521906379 6.8624563429 3 0.2912904563 7.9264165244 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.890818415167796 @@ 2 2 -7.800739111944515 @@ 2 3 -7.761639293529051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3818 % Double Excitation Contribution (+/-): 0.0074 % / 1.6109 % ||T1||/||T2|| : 7.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.680332 | | 2 1 | 2 2 | 26 | | 0.598927 | | 2 1 | 3 2 | 27 | | 0.313612 | | 2 1 | 4 2 | 28 | | -0.213201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032279 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.034960 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031040 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039262 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028415 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.025911 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027653 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026222 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028291 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9785 % Double Excitation Contribution (+/-): 0.0049 % / 2.0167 % ||T1||/||T2|| : 6.9618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.708802 | | 2 1 | 2 2 | 26 | | -0.594265 | | 2 1 | 3 2 | 27 | | -0.206168 | | 2 1 | 4 2 | 28 | | 0.257879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037199 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041331 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036070 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048338 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036207 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031138 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031551 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029581 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030244 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0629 % Double Excitation Contribution (+/-): 0.0044 % / 1.9327 % ||T1||/||T2|| : 7.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.378065 | | 2 1 | 3 2 | 27 | | 0.885777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028203 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.045617 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.047219 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039026 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048285 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038332 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031917 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.031733 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.033093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027836 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1774285221 4.8280756849 2 0.2576562453 7.0111830862 3 0.3025853263 8.2337655698 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.875501227768552 @@ 3 2 -7.795273504532501 @@ 3 3 -7.750344423592839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9549 % Double Excitation Contribution : 9.0451 % ||T1||/||T2|| : 3.1711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.736216 | | 3 1 | 2 2 | 26 | | 0.548484 | | 3 1 | 3 2 | 27 | | 0.203437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.080800 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.085484 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077497 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092244 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065667 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062353 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064819 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064802 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066644 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062423 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.064708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.190741 Printed all double excitations greater than 0.060150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7229 % Double Excitation Contribution : 8.2771 % ||T1||/||T2|| : 3.3289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.599906 | | 3 1 | 2 2 | 26 | | 0.697215 | | 3 1 | 4 2 | 28 | | -0.249651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060665 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065359 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057658 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081043 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061256 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073824 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.080482 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071491 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083252 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059106 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062394 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.191544 Printed all double excitations greater than 0.057540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5587 % Double Excitation Contribution : 8.4413 % ||T1||/||T2|| : 3.2934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.089139 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.100509 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.092440 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127791 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.088999 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066848 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.079758 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.081873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191373 Printed all double excitations greater than 0.058108 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621113347 4.4112738136 2 0.2521906379 6.8624563429 3 0.2912904563 7.9264165244 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.890818415167796 @@ 3 2 -7.800739111944520 @@ 3 3 -7.761639293529050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3818 % Double Excitation Contribution (+/-): 0.0074 % / 1.6109 % ||T1||/||T2|| : 7.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.680332 | | 3 1 | 2 2 | 26 | | 0.598927 | | 3 1 | 3 2 | 27 | | 0.313612 | | 3 1 | 4 2 | 28 | | -0.213201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032279 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.034960 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031040 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039262 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028415 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.025911 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027653 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026222 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028291 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9785 % Double Excitation Contribution (+/-): 0.0049 % / 2.0167 % ||T1||/||T2|| : 6.9618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.708802 | | 3 1 | 2 2 | 26 | | -0.594265 | | 3 1 | 3 2 | 27 | | -0.206168 | | 3 1 | 4 2 | 28 | | 0.257879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037199 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041331 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036070 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048338 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036207 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031138 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031551 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029581 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030244 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0629 % Double Excitation Contribution (+/-): 0.0044 % / 1.9327 % ||T1||/||T2|| : 7.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.378065 | | 3 1 | 3 2 | 27 | | 0.885777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028203 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.045617 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.047219 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039026 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048285 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038332 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031917 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.031733 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.033093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027836 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3014236872 8.2021557631 2 0.5506064149 14.9827627048 3 0.5766822908 15.6923233826 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.751506062649216 @@ 4 2 -7.502323334960245 @@ 4 3 -7.476247459057676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5272 % Double Excitation Contribution : 8.4728 % ||T1||/||T2|| : 3.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946375 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.098495 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.105668 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.095447 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117787 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085173 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.076037 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.075779 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.081680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4861 % Double Excitation Contribution : 33.5139 % ||T1||/||T2|| : 1.4085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.496134 | | 4 1 | 3 2 | 14 | | 0.627706 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.117306 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.147366 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.122293 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.147366 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.177413 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.157410 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.122293 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.157410 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.117946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9068 Printed all single excitations greater than 0.163078 Printed all double excitations greater than 0.115782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4317 % Double Excitation Contribution : 19.5683 % ||T1||/||T2|| : 2.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.810723 | | 4 1 | 3 2 | 14 | | -0.378298 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.096417 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.102521 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.098741 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.102521 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.089833 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.099490 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.098741 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.099490 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.098786 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.093255 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.098037 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.089570 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.100184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.179367 Printed all double excitations greater than 0.088472 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3012267832 8.1967977314 2 0.5612787575 15.2731719200 3 0.5812145512 15.8156524607 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.751702966699979 @@ 4 2 -7.491650992347516 @@ 4 3 -7.471715198694512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8927 % Double Excitation Contribution (+/-): 0.0040 % / 2.1033 % ||T1||/||T2|| : 6.8158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.978018 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.050085 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.053931 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.048079 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060384 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043618 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039330 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.038786 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.042131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9378 % Double Excitation Contribution (+/-): 0.0052 % / 2.0570 % ||T1||/||T2|| : 6.8915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.753864 | | 4 1 | 3 2 | 14 | | -0.619428 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.038657 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.041026 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037431 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043359 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030285 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.031900 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.032171 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030338 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.031835 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9031 % Double Excitation Contribution (+/-): 0.0049 % / 2.0920 % ||T1||/||T2|| : 6.8330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.626066 | | 4 1 | 3 2 | 14 | | 0.761935 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.032676 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.034942 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.031973 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037834 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.037065 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.039691 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.034471 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043903 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031944 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.030113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028961 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0529297498771282 Iter. 1: Coupled cluster CC3 energy : -8.0530422183319459 Iter. 2: Coupled cluster CC3 energy : -8.0530612023344492 Iter. 3: Coupled cluster CC3 energy : -8.0530685893791922 Iter. 4: Coupled cluster CC3 energy : -8.0530702145976409 Iter. 5: Coupled cluster CC3 energy : -8.0530702026997627 Iter. 6: Coupled cluster CC3 energy : -8.0530700981486589 Iter. 7: Coupled cluster CC3 energy : -8.0530701079300435 CC3 energy converged to within 0.10D-07 is -8.053070107930 Final 2-norm of the CC vector function: 1.70752423D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9825615944 Total RSTAR energy: -8.0529297499 Total CC3 energy: -8.0530701079 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.246011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1407145268 3.8290370533 2 0.2282644037 6.2113903899 3 0.2459297754 6.6920896077 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.912355581107571 @@ 1 2 -7.824805704254106 @@ 1 3 -7.807140332507136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1072 % Double Excitation Contribution : 8.8928 % ||T1||/||T2|| : 3.2008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.816541 | | 1 1 | 3 2 | 47 | | -0.411357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.085953 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.134827 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.086431 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102117 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065383 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.074919 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.061625 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.067749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.190900 Printed all double excitations greater than 0.059642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4294 % Double Excitation Contribution : 8.5706 % ||T1||/||T2|| : 3.2662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.894588 | | 1 1 | 6 2 | 50 | | -0.206067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.099819 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.104953 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.089986 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.122006 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088190 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065586 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.073469 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.074193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191237 Printed all double excitations greater than 0.058551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5476 % Double Excitation Contribution : 7.4524 % ||T1||/||T2|| : 3.5240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.464131 | | 1 1 | 3 2 | 47 | | 0.805073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.089886 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083531 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.114064 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.070208 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070180 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.063325 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.066010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192403 Printed all double excitations greater than 0.054598 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= 0.245930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140715 3.829037 2 0.228264 6.211390 3 0.245930 6.692090 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 -7.807140330981508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1072 % Double Excitation Contribution : 8.8928 % ||T1||/||T2|| : 3.2008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.816541 | | 1 1 | 3 2 | 47 | | -0.411357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.085953 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.134827 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.086431 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102117 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065383 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.074919 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.061625 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.067749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.190900 Printed all double excitations greater than 0.059642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4294 % Double Excitation Contribution : 8.5706 % ||T1||/||T2|| : 3.2662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.894588 | | 1 1 | 6 2 | 50 | | -0.206067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.099819 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.104953 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.089986 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.122006 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088190 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065586 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.073469 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.074193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191237 Printed all double excitations greater than 0.058551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5476 % Double Excitation Contribution : 7.4524 % ||T1||/||T2|| : 3.5240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.464131 | | 1 1 | 3 2 | 47 | | 0.805073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.089886 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083531 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.114064 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.070208 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070180 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | 0.063325 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | -0.066010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192403 Printed all double excitations greater than 0.054598 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= 0.228264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140716 3.829066 2 0.228265 6.211401 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 -7.824805320214905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1072 % Double Excitation Contribution : 8.8928 % ||T1||/||T2|| : 3.2008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.816541 | | 1 1 | 3 2 | 47 | | -0.411357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.085953 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.134827 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.086431 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102117 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065383 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.074919 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.061625 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.067749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.190900 Printed all double excitations greater than 0.059642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4294 % Double Excitation Contribution : 8.5706 % ||T1||/||T2|| : 3.2662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.894588 | | 1 1 | 6 2 | 50 | | -0.206067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.099819 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.104953 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.089986 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.122006 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088190 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065586 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | 0.073469 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.074193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191237 Printed all double excitations greater than 0.058551 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140721 3.829204 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.912349462077829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1072 % Double Excitation Contribution : 8.8928 % ||T1||/||T2|| : 3.2008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.816541 | | 1 1 | 3 2 | 47 | | -0.411357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.085953 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.134827 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.086431 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.102117 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065383 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.074919 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | 0.061625 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.067749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.190900 Printed all double excitations greater than 0.059642 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.241112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1280302527 3.4838803960 2 0.2151592272 5.8547803987 3 0.2410798398 6.5601161468 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.925039855257610 @@ 1 2 -7.837910880691202 @@ 1 3 -7.811990268102676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7235 % Double Excitation Contribution (+/-): 0.0101 % / 1.2665 % ||T1||/||T2|| : 8.7942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.808225 | | 1 1 | 3 2 | 47 | | -0.480950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034677 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040563 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032601 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030452 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.027783 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3637 % Double Excitation Contribution (+/-): 0.0032 % / 1.6330 % ||T1||/||T2|| : 7.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.848656 | | 1 1 | 3 2 | 47 | | 0.250827 | | 1 1 | 4 2 | 48 | | 0.228852 | | 1 1 | 7 2 | 51 | | 0.279995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.044413 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041135 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036320 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.049045 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038728 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030272 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.034057 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9254 % Double Excitation Contribution (+/-): 0.0052 % / 2.0693 % ||T1||/||T2|| : 6.8705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.558300 | | 1 1 | 2 2 | 46 | | -0.270272 | | 1 1 | 3 2 | 47 | | 0.686979 | | 1 1 | 6 2 | 50 | | 0.268296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.068007 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034665 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.044996 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034426 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.029780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197915 Printed all double excitations greater than 0.028807 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= 0.241080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128030 3.483880 2 0.215159 5.854780 3 0.241080 6.560116 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 -7.811990268881405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7235 % Double Excitation Contribution (+/-): 0.0101 % / 1.2665 % ||T1||/||T2|| : 8.7942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.808225 | | 1 1 | 3 2 | 47 | | -0.480950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034677 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040563 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032601 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030452 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.027783 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3637 % Double Excitation Contribution (+/-): 0.0032 % / 1.6330 % ||T1||/||T2|| : 7.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.848656 | | 1 1 | 3 2 | 47 | | 0.250827 | | 1 1 | 4 2 | 48 | | 0.228852 | | 1 1 | 7 2 | 51 | | 0.279995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.044413 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041135 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036320 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.049045 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038728 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030272 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.034057 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9254 % Double Excitation Contribution (+/-): 0.0052 % / 2.0693 % ||T1||/||T2|| : 6.8705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.558300 | | 1 1 | 2 2 | 46 | | -0.270272 | | 1 1 | 3 2 | 47 | | 0.686979 | | 1 1 | 6 2 | 50 | | 0.268296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.068007 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034665 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.044996 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034426 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.029780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197915 Printed all double excitations greater than 0.028807 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= 0.215159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128030 3.483863 2 0.215159 5.854768 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 -7.837911350278738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7235 % Double Excitation Contribution (+/-): 0.0101 % / 1.2665 % ||T1||/||T2|| : 8.7942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.808225 | | 1 1 | 3 2 | 47 | | -0.480949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034677 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040563 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032601 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030452 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.027783 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3637 % Double Excitation Contribution (+/-): 0.0032 % / 1.6330 % ||T1||/||T2|| : 7.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.848656 | | 1 1 | 3 2 | 47 | | 0.250827 | | 1 1 | 4 2 | 48 | | 0.228852 | | 1 1 | 7 2 | 51 | | 0.279995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.044413 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.041135 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.036320 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.049045 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038728 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030272 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | 0.034057 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.034536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025583 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128028 3.483808 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.925042529527182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7235 % Double Excitation Contribution (+/-): 0.0101 % / 1.2665 % ||T1||/||T2|| : 8.7942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.808225 | | 1 1 | 3 2 | 47 | | -0.480949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034677 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040563 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032601 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030452 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.027783 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022597 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.302585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1772769305 4.8239506669 2 0.2575729434 7.0089163248 3 0.3025455231 8.2326824710 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.875793177448567 @@ 2 2 -7.795497164534977 @@ 2 3 -7.750524584796743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8096 % Double Excitation Contribution : 9.1904 % ||T1||/||T2|| : 3.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.734978 | | 2 1 | 2 2 | 26 | | 0.548674 | | 2 1 | 3 2 | 27 | | 0.203364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081727 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086378 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065706 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065792 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067594 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062998 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190588 Printed all double excitations greater than 0.060631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6012 % Double Excitation Contribution : 8.3988 % ||T1||/||T2|| : 3.3025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.600494 | | 2 1 | 2 2 | 26 | | 0.695825 | | 2 1 | 4 2 | 28 | | -0.249791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061324 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066044 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057983 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081592 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061470 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074778 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.081398 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071949 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083754 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059114 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062960 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191417 Printed all double excitations greater than 0.057961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4571 % Double Excitation Contribution : 8.5429 % ||T1||/||T2|| : 3.2719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.921673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.090147 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.101530 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.092930 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128543 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089172 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067393 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.080084 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.081953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058457 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= 0.302546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177277 4.823951 2 0.257573 7.008916 3 0.302546 8.232682 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 -7.750524583885048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8096 % Double Excitation Contribution : 9.1904 % ||T1||/||T2|| : 3.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.734978 | | 2 1 | 2 2 | 26 | | 0.548674 | | 2 1 | 3 2 | 27 | | 0.203364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081727 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086378 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065706 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065792 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067594 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062998 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190588 Printed all double excitations greater than 0.060631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6012 % Double Excitation Contribution : 8.3988 % ||T1||/||T2|| : 3.3025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.600494 | | 2 1 | 2 2 | 26 | | 0.695825 | | 2 1 | 4 2 | 28 | | -0.249791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061324 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066044 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057983 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081592 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061470 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074778 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.081398 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071949 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083754 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059114 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062960 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191417 Printed all double excitations greater than 0.057961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4571 % Double Excitation Contribution : 8.5429 % ||T1||/||T2|| : 3.2719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.921673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.090147 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.101530 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.092930 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128543 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089172 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067393 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.080084 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.081953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058457 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= 0.257573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177279 4.824006 2 0.257574 7.008955 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.795495750486539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8096 % Double Excitation Contribution : 9.1904 % ||T1||/||T2|| : 3.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.734985 | | 2 1 | 2 2 | 26 | | 0.548667 | | 2 1 | 3 2 | 27 | | 0.203364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081728 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086379 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065707 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065791 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067593 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062997 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190588 Printed all double excitations greater than 0.060631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6012 % Double Excitation Contribution : 8.3988 % ||T1||/||T2|| : 3.3025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.600486 | | 2 1 | 2 2 | 26 | | 0.695830 | | 2 1 | 4 2 | 28 | | -0.249793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061324 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066043 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057982 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081591 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061469 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074779 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.081398 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071950 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083754 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059115 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062961 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191417 Printed all double excitations greater than 0.057962 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177282 4.824101 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.875787635736123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8096 % Double Excitation Contribution : 9.1904 % ||T1||/||T2|| : 3.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.734985 | | 2 1 | 2 2 | 26 | | 0.548667 | | 2 1 | 3 2 | 27 | | 0.203364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081728 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086379 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065707 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065791 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067593 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062997 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190588 Printed all double excitations greater than 0.060631 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.291290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1620650251 4.4100136645 2 0.2521561055 6.8615166674 3 0.2912641131 7.9256996891 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.891005082846454 @@ 2 2 -7.800914002438100 @@ 2 3 -7.761805994794988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3533 % Double Excitation Contribution (+/-): 0.0077 % / 1.6390 % ||T1||/||T2|| : 7.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.680022 | | 2 1 | 2 2 | 26 | | 0.599062 | | 2 1 | 3 2 | 27 | | 0.313391 | | 2 1 | 4 2 | 28 | | -0.213481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032704 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9487 % Double Excitation Contribution (+/-): 0.0051 % / 2.0462 % ||T1||/||T2|| : 6.9101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.708935 | | 2 1 | 2 2 | 26 | | -0.594059 | | 2 1 | 3 2 | 27 | | -0.205520 | | 2 1 | 4 2 | 28 | | 0.257989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037622 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041761 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036258 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048646 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036287 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031281 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031586 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029986 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030629 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0331 % Double Excitation Contribution (+/-): 0.0047 % / 1.9622 % ||T1||/||T2|| : 7.0599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.377133 | | 2 1 | 3 2 | 27 | | 0.885996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028443 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046163 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.047740 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039245 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048620 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038411 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032207 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.031885 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.033140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028049 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= 0.291264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162065 4.410014 2 0.252156 6.861517 3 0.291264 7.925700 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 -7.761805995373386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3533 % Double Excitation Contribution (+/-): 0.0077 % / 1.6390 % ||T1||/||T2|| : 7.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.680022 | | 2 1 | 2 2 | 26 | | 0.599062 | | 2 1 | 3 2 | 27 | | 0.313391 | | 2 1 | 4 2 | 28 | | -0.213481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032704 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9487 % Double Excitation Contribution (+/-): 0.0051 % / 2.0462 % ||T1||/||T2|| : 6.9101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.708935 | | 2 1 | 2 2 | 26 | | -0.594059 | | 2 1 | 3 2 | 27 | | -0.205520 | | 2 1 | 4 2 | 28 | | 0.257989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037622 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041761 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036258 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048646 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036287 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031281 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031586 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029986 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030629 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0331 % Double Excitation Contribution (+/-): 0.0047 % / 1.9622 % ||T1||/||T2|| : 7.0599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.377133 | | 2 1 | 3 2 | 27 | | 0.885996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028443 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046163 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.047740 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039245 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048620 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038411 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032207 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.031885 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.033140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028049 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= 0.252156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162064 4.409998 2 0.252155 6.861496 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.800914772277632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3533 % Double Excitation Contribution (+/-): 0.0077 % / 1.6390 % ||T1||/||T2|| : 7.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.680024 | | 2 1 | 2 2 | 26 | | 0.599060 | | 2 1 | 3 2 | 27 | | 0.313391 | | 2 1 | 4 2 | 28 | | -0.213480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032705 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9487 % Double Excitation Contribution (+/-): 0.0051 % / 2.0462 % ||T1||/||T2|| : 6.9101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.708933 | | 2 1 | 2 2 | 26 | | -0.594061 | | 2 1 | 3 2 | 27 | | -0.205521 | | 2 1 | 4 2 | 28 | | 0.257990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037622 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041761 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036258 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048646 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036287 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031281 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031585 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029987 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030629 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028645 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162063 4.409964 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.891006921262326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3533 % Double Excitation Contribution (+/-): 0.0077 % / 1.6390 % ||T1||/||T2|| : 7.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.680024 | | 2 1 | 2 2 | 26 | | 0.599060 | | 2 1 | 3 2 | 27 | | 0.313391 | | 2 1 | 4 2 | 28 | | -0.213480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032705 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025665 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.302585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1772769305 4.8239506669 2 0.2575729434 7.0089163248 3 0.3025455231 8.2326824710 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.875793177448566 @@ 3 2 -7.795497164534979 @@ 3 3 -7.750524584796753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8096 % Double Excitation Contribution : 9.1904 % ||T1||/||T2|| : 3.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.734978 | | 3 1 | 2 2 | 26 | | 0.548674 | | 3 1 | 3 2 | 27 | | 0.203364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081727 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086378 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065706 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065792 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067594 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062998 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190588 Printed all double excitations greater than 0.060631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6012 % Double Excitation Contribution : 8.3988 % ||T1||/||T2|| : 3.3025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.600494 | | 3 1 | 2 2 | 26 | | 0.695825 | | 3 1 | 4 2 | 28 | | -0.249791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061324 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066044 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057983 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081592 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061470 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074778 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.081398 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071949 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083754 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059114 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062960 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191417 Printed all double excitations greater than 0.057961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4571 % Double Excitation Contribution : 8.5429 % ||T1||/||T2|| : 3.2719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.921673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.090147 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.101530 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.092930 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128543 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089172 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067393 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.080084 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.081953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058457 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= 0.302546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177277 4.823951 2 0.257573 7.008916 3 0.302546 8.232682 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 -7.750524583885057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8096 % Double Excitation Contribution : 9.1904 % ||T1||/||T2|| : 3.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.734978 | | 3 1 | 2 2 | 26 | | 0.548674 | | 3 1 | 3 2 | 27 | | 0.203364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081727 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086378 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065706 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065792 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067594 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062998 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190588 Printed all double excitations greater than 0.060631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6012 % Double Excitation Contribution : 8.3988 % ||T1||/||T2|| : 3.3025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.600494 | | 3 1 | 2 2 | 26 | | 0.695825 | | 3 1 | 4 2 | 28 | | -0.249791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061324 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066044 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057983 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081592 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061470 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074778 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.081398 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071949 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083754 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059114 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062960 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191417 Printed all double excitations greater than 0.057961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4571 % Double Excitation Contribution : 8.5429 % ||T1||/||T2|| : 3.2719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.921673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.090147 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.101530 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.092930 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.128543 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089172 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067393 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.080084 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.081953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058457 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= 0.257573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177279 4.824006 2 0.257574 7.008955 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.795495750486543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8096 % Double Excitation Contribution : 9.1904 % ||T1||/||T2|| : 3.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.734985 | | 3 1 | 2 2 | 26 | | 0.548667 | | 3 1 | 3 2 | 27 | | 0.203364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081728 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086379 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065707 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065791 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067593 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062997 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190588 Printed all double excitations greater than 0.060631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6012 % Double Excitation Contribution : 8.3988 % ||T1||/||T2|| : 3.3025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.600486 | | 3 1 | 2 2 | 26 | | 0.695830 | | 3 1 | 4 2 | 28 | | -0.249793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061324 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066043 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057982 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081591 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.061469 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074779 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.081398 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071950 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083754 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059115 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.062961 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | -0.061169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191417 Printed all double excitations greater than 0.057962 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177282 4.824101 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.875787635736124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8096 % Double Excitation Contribution : 9.1904 % ||T1||/||T2|| : 3.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.734985 | | 3 1 | 2 2 | 26 | | 0.548667 | | 3 1 | 3 2 | 27 | | 0.203364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.081728 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.086379 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077911 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092783 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065707 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.062877 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | -0.064860 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.065791 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067593 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062997 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.065326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190588 Printed all double excitations greater than 0.060631 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.291290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1620650251 4.4100136645 2 0.2521561055 6.8615166674 3 0.2912641131 7.9256996891 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.891005082846455 @@ 3 2 -7.800914002438102 @@ 3 3 -7.761805994794996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3533 % Double Excitation Contribution (+/-): 0.0077 % / 1.6390 % ||T1||/||T2|| : 7.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.680022 | | 3 1 | 2 2 | 26 | | 0.599062 | | 3 1 | 3 2 | 27 | | 0.313391 | | 3 1 | 4 2 | 28 | | -0.213481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032704 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9487 % Double Excitation Contribution (+/-): 0.0051 % / 2.0462 % ||T1||/||T2|| : 6.9101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.708935 | | 3 1 | 2 2 | 26 | | -0.594059 | | 3 1 | 3 2 | 27 | | -0.205520 | | 3 1 | 4 2 | 28 | | 0.257989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037622 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041761 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036258 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048646 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036287 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031281 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031586 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029986 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030629 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0331 % Double Excitation Contribution (+/-): 0.0047 % / 1.9622 % ||T1||/||T2|| : 7.0599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.377133 | | 3 1 | 3 2 | 27 | | 0.885996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028443 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046163 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.047740 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039245 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048620 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038411 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032207 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.031885 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.033140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028049 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= 0.291264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162065 4.410014 2 0.252156 6.861517 3 0.291264 7.925700 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 -7.761805995373393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3533 % Double Excitation Contribution (+/-): 0.0077 % / 1.6390 % ||T1||/||T2|| : 7.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.680022 | | 3 1 | 2 2 | 26 | | 0.599062 | | 3 1 | 3 2 | 27 | | 0.313391 | | 3 1 | 4 2 | 28 | | -0.213481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032704 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9487 % Double Excitation Contribution (+/-): 0.0051 % / 2.0462 % ||T1||/||T2|| : 6.9101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.708935 | | 3 1 | 2 2 | 26 | | -0.594059 | | 3 1 | 3 2 | 27 | | -0.205520 | | 3 1 | 4 2 | 28 | | 0.257989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037622 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041761 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036258 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048646 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036287 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031281 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031586 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029986 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030629 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0331 % Double Excitation Contribution (+/-): 0.0047 % / 1.9622 % ||T1||/||T2|| : 7.0599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.377133 | | 3 1 | 3 2 | 27 | | 0.885996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028443 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.046163 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.047740 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.039245 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.048620 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038411 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032207 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | -0.031885 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.033140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028049 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= 0.252156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162064 4.409998 2 0.252155 6.861496 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.800914772277634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3533 % Double Excitation Contribution (+/-): 0.0077 % / 1.6390 % ||T1||/||T2|| : 7.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.680024 | | 3 1 | 2 2 | 26 | | 0.599060 | | 3 1 | 3 2 | 27 | | 0.313391 | | 3 1 | 4 2 | 28 | | -0.213480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032705 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9487 % Double Excitation Contribution (+/-): 0.0051 % / 2.0462 % ||T1||/||T2|| : 6.9101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.708933 | | 3 1 | 2 2 | 26 | | -0.594061 | | 3 1 | 3 2 | 27 | | -0.205521 | | 3 1 | 4 2 | 28 | | 0.257990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.037622 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041761 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036258 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048646 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036287 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | -0.031281 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.031585 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029987 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.030629 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.033886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028645 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162063 4.409964 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.891006921262327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3533 % Double Excitation Contribution (+/-): 0.0077 % / 1.6390 % ||T1||/||T2|| : 7.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.680024 | | 3 1 | 2 2 | 26 | | 0.599060 | | 3 1 | 3 2 | 27 | | 0.313391 | | 3 1 | 4 2 | 28 | | -0.213480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.032705 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035373 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.031262 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039545 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028491 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.026150 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.027710 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.026650 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.028707 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025665 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.576682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3013771889 8.2008904781 2 0.5490256688 14.9397484156 3 0.5760067775 15.6739417305 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.751692919074830 @@ 4 2 -7.504044439102738 @@ 4 3 -7.477063330416424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4133 % Double Excitation Contribution : 8.5867 % ||T1||/||T2|| : 3.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945762 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.099630 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.106786 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.095966 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118536 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085307 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.076697 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.076084 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.081787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191221 Printed all double excitations greater than 0.058606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.0037 % Double Excitation Contribution : 37.9963 % ||T1||/||T2|| : 1.2774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.468610 | | 4 1 | 3 2 | 14 | | 0.613795 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.130684 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.162739 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.133120 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.162739 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.192977 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.168964 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.133120 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.168964 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.123945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9008 Printed all single excitations greater than 0.157485 Printed all double excitations greater than 0.123282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6351 % Double Excitation Contribution : 21.3649 % ||T1||/||T2|| : 1.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.823759 | | 4 1 | 3 2 | 14 | | -0.321844 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.107334 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.113560 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.105601 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.113560 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.098118 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.104320 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.105600 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.104320 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.098679 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.096814 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.101469 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.102778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.177353 Printed all double excitations greater than 0.092444 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= 0.576007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301377 8.200891 2 0.549026 14.939755 3 0.576007 15.673945 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 -7.477063216271976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4133 % Double Excitation Contribution : 8.5867 % ||T1||/||T2|| : 3.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945762 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.099630 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.106786 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.095966 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118536 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085307 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.076697 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.076084 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.081787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191221 Printed all double excitations greater than 0.058606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.0039 % Double Excitation Contribution : 37.9961 % ||T1||/||T2|| : 1.2774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.468614 | | 4 1 | 3 2 | 14 | | 0.613793 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.130683 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.162739 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.133120 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.162739 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.192976 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.168963 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.133120 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.168963 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.123944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9008 Printed all single excitations greater than 0.157485 Printed all double excitations greater than 0.123282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6349 % Double Excitation Contribution : 21.3651 % ||T1||/||T2|| : 1.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.823757 | | 4 1 | 3 2 | 14 | | -0.321847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.107334 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.113561 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.105601 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.113560 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.098119 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.104321 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.105601 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.104321 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.098680 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.096814 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.101468 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.102778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.177353 Printed all double excitations greater than 0.092445 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= 0.549026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301378 8.200911 2 0.549036 14.940026 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.504034238214356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4133 % Double Excitation Contribution : 8.5867 % ||T1||/||T2|| : 3.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945763 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.099630 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.106786 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.095966 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118536 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085307 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.076697 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.076084 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.081787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191221 Printed all double excitations greater than 0.058606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.0039 % Double Excitation Contribution : 37.9961 % ||T1||/||T2|| : 1.2774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.468615 | | 4 1 | 3 2 | 14 | | 0.613793 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.130683 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.162739 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.133120 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.162739 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.192977 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.168963 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.133120 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.168963 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.123944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9008 Printed all single excitations greater than 0.157485 Printed all double excitations greater than 0.123282 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301385 8.201093 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.751685462476302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4188 % Double Excitation Contribution : 8.5812 % ||T1||/||T2|| : 3.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945792 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.099566 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.106726 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.095936 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118498 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085299 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.076671 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.076075 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.081786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191226 Printed all double excitations greater than 0.058587 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.581215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3012089656 8.1963128900 2 0.5612352180 15.2719871490 3 0.5811662980 15.8143394261 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.751861142344256 @@ 4 2 -7.491834889937590 @@ 4 3 -7.471903809882446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8615 % Double Excitation Contribution (+/-): 0.0042 % / 2.1343 % ||T1||/||T2|| : 6.7647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977862 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.050746 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.054573 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.048406 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060811 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043719 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039701 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.038968 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.042207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9022 % Double Excitation Contribution (+/-): 0.0055 % / 2.0922 % ||T1||/||T2|| : 6.8315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.754968 | | 4 1 | 3 2 | 14 | | -0.617800 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.039244 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.041604 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037778 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043768 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030422 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.032275 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.032321 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030680 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032151 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197891 Printed all double excitations greater than 0.028967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8658 % Double Excitation Contribution (+/-): 0.0052 % / 2.1290 % ||T1||/||T2|| : 6.7717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.624162 | | 4 1 | 3 2 | 14 | | 0.763247 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033029 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035274 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032139 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038017 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.037528 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.040160 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.034721 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044276 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.032055 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.030209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029218 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= 0.581166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301209 8.196313 2 0.561235 15.271987 3 0.581166 15.814339 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 -7.471903810968263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8615 % Double Excitation Contribution (+/-): 0.0042 % / 2.1343 % ||T1||/||T2|| : 6.7647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977862 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.050746 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.054573 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.048406 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060811 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043719 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039701 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.038968 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.042207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9022 % Double Excitation Contribution (+/-): 0.0055 % / 2.0922 % ||T1||/||T2|| : 6.8315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.754968 | | 4 1 | 3 2 | 14 | | -0.617800 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.039244 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.041604 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037778 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043768 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030422 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.032275 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.032321 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030680 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032151 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197891 Printed all double excitations greater than 0.028967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8658 % Double Excitation Contribution (+/-): 0.0052 % / 2.1290 % ||T1||/||T2|| : 6.7717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.624162 | | 4 1 | 3 2 | 14 | | 0.763247 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.033029 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035274 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032139 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038017 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.037528 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.040160 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.034721 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044276 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.032055 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | 0.030209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029218 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= 0.561235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301208 8.196298 2 0.561235 15.271975 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 -7.491835323883423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8615 % Double Excitation Contribution (+/-): 0.0042 % / 2.1343 % ||T1||/||T2|| : 6.7647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977862 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.050746 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.054573 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.048406 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060811 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043719 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039701 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.038968 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.042207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9022 % Double Excitation Contribution (+/-): 0.0055 % / 2.0922 % ||T1||/||T2|| : 6.8315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.754968 | | 4 1 | 3 2 | 14 | | -0.617800 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.039244 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.041604 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037778 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043768 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030422 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.032275 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.032321 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.030680 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032151 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197891 Printed all double excitations greater than 0.028967 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301202 8.196120 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.751868214944225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8615 % Double Excitation Contribution (+/-): 0.0042 % / 2.1343 % ||T1||/||T2|| : 6.7647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977862 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.050746 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.054573 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.048406 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060811 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043719 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039701 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.038968 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.042207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029247 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9825615944 Total MP2 energy: -8.0411686747 Total CC2 energy: -8.0412768201 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1496476 | 4.07212 | 32843.847 | 95.99 | | ^1A1 | 2 | 0.2350202 | 6.39523 | 51580.979 | 95.70 | | ^1A1 | 3 | 0.2516193 | 6.84691 | 55224.053 | 96.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1317984 | 3.58642 | 28926.406 | 99.48 | | ^3A1 | 2 | 0.2193472 | 5.96874 | 48141.155 | 99.28 | | ^3A1 | 3 | 0.2458271 | 6.68930 | 53952.807 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1857595 | 5.05477 | 40769.500 | 95.45 | | ^1B1 | 2 | 0.2637609 | 7.17730 | 57888.826 | 95.56 | | ^1B1 | 3 | 0.3105951 | 8.45172 | 68167.735 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1679327 | 4.56968 | 36856.969 | 99.43 | | ^3B1 | 2 | 0.2573224 | 7.00210 | 56475.738 | 98.96 | | ^3B1 | 3 | 0.2979523 | 8.10769 | 65392.966 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1857595 | 5.05477 | 40769.500 | 95.45 | | ^1B2 | 2 | 0.2637609 | 7.17730 | 57888.826 | 95.56 | | ^1B2 | 3 | 0.3105951 | 8.45172 | 68167.735 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1679327 | 4.56968 | 36856.969 | 99.43 | | ^3B2 | 2 | 0.2573224 | 7.00210 | 56475.738 | 98.96 | | ^3B2 | 3 | 0.2979523 | 8.10769 | 65392.966 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3083186 | 8.38977 | 67668.103 | 95.57 | | ^1A2 | 2 | 0.5694321 | 15.49504 | 124975.897 | 95.00 | | ^1A2 | 3 | 0.5910599 | 16.08356 | 129722.650 | 95.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3092166 | 8.41421 | 67865.206 | 99.11 | | ^3A2 | 2 | 0.5696389 | 15.50066 | 125021.297 | 99.20 | | ^3A2 | 3 | 0.5897146 | 16.04695 | 129427.385 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8916292419 2 ^1A1 -7.8062565853 3 ^1A1 -7.7896575184 1 ^3A1 -7.9094784177 2 ^3A1 -7.8219295749 3 ^3A1 -7.7954497422 1 ^1B1 -7.8555173086 2 ^1B1 -7.7775159182 3 ^1B1 -7.7306817630 1 ^3B1 -7.8733441093 2 ^3B1 -7.7839544221 3 ^3B1 -7.7433245413 1 ^1B2 -7.8555173086 2 ^1B2 -7.7775159182 3 ^1B2 -7.7306817630 1 ^3B2 -7.8733441093 2 ^3B2 -7.7839544221 3 ^3B2 -7.7433245413 1 ^1A2 -7.7329582538 2 ^1A2 -7.4718447304 3 ^1A2 -7.4502169296 1 ^3A2 -7.7320601882 2 ^3A2 -7.4716378739 3 ^3A2 -7.4515622583 Total SCF energy: -7.9825615944 Total RSTAR energy: -8.0412768201 Total CCSD energy: -8.0529297499 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1410030 | 3.83689 | 30946.574 | 91.30 | | ^1A1 | 2 | 0.2283080 | 6.21258 | 50107.821 | 91.53 | | ^1A1 | 3 | 0.2460105 | 6.69429 | 53993.074 | 92.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1280489 | 3.48439 | 28103.493 | 98.75 | | ^3A1 | 2 | 0.2151535 | 5.85463 | 47220.746 | 98.39 | | ^3A1 | 3 | 0.2411124 | 6.56100 | 52918.050 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1774285 | 4.82808 | 38941.059 | 90.95 | | ^1B1 | 2 | 0.2576562 | 7.01118 | 56549.009 | 91.72 | | ^1B1 | 3 | 0.3025853 | 8.23377 | 66409.802 | 91.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1621113 | 4.41127 | 35579.325 | 98.38 | | ^3B1 | 2 | 0.2521906 | 6.86246 | 55349.447 | 97.98 | | ^3B1 | 3 | 0.2912905 | 7.92642 | 63930.865 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1774285 | 4.82808 | 38941.059 | 90.95 | | ^1B2 | 2 | 0.2576562 | 7.01118 | 56549.009 | 91.72 | | ^1B2 | 3 | 0.3025853 | 8.23377 | 66409.802 | 91.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1621113 | 4.41127 | 35579.325 | 98.38 | | ^3B2 | 2 | 0.2521906 | 6.86246 | 55349.447 | 97.98 | | ^3B2 | 3 | 0.2912905 | 7.92642 | 63930.865 | 98.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3014237 | 8.20216 | 66154.852 | 91.53 | | ^1A2 | 2 | 0.5506064 | 14.98276 | 120844.139 | 66.49 | | ^1A2 | 3 | 0.5766823 | 15.69232 | 126567.132 | 80.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3012268 | 8.19680 | 66111.637 | 97.89 | | ^3A2 | 2 | 0.5612788 | 15.27317 | 123186.447 | 97.94 | | ^3A2 | 3 | 0.5812146 | 15.81565 | 127561.848 | 97.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9119267815 2 ^1A1 -7.8246217184 3 ^1A1 -7.8069192033 1 ^3A1 -7.9248808130 2 ^3A1 -7.8377762003 3 ^3A1 -7.8118173700 1 ^1B1 -7.8755012278 2 ^1B1 -7.7952735045 3 ^1B1 -7.7503444236 1 ^3B1 -7.8908184152 2 ^3B1 -7.8007391119 3 ^3B1 -7.7616392935 1 ^1B2 -7.8755012278 2 ^1B2 -7.7952735045 3 ^1B2 -7.7503444236 1 ^3B2 -7.8908184152 2 ^3B2 -7.8007391119 3 ^3B2 -7.7616392935 1 ^1A2 -7.7515060626 2 ^1A2 -7.5023233350 3 ^1A2 -7.4762474591 1 ^3A2 -7.7517029667 2 ^3A2 -7.4916509923 3 ^3A2 -7.4717151987 Total SCF energy: -7.9825615944 Total RSTAR energy: -8.0529297499 Total CC3 energy: -8.0530701079 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1407206 | 3.82920 | 30884.612 | 91.11 | | ^1A1 | 2 | 0.2282648 | 6.21140 | 50098.330 | 91.43 | | ^1A1 | 3 | 0.2459298 | 6.69209 | 53975.347 | 92.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1280276 | 3.48381 | 28098.805 | 98.72 | | ^3A1 | 2 | 0.2151588 | 5.85477 | 47221.889 | 98.36 | | ^3A1 | 3 | 0.2410798 | 6.56012 | 52910.908 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1772825 | 4.82410 | 38909.005 | 90.81 | | ^1B1 | 2 | 0.2575744 | 7.00895 | 56531.037 | 91.60 | | ^1B1 | 3 | 0.3025455 | 8.23268 | 66401.067 | 91.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1620632 | 4.40996 | 35568.758 | 98.35 | | ^3B1 | 2 | 0.2521553 | 6.86150 | 55341.699 | 97.95 | | ^3B1 | 3 | 0.2912641 | 7.92570 | 63925.083 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1772825 | 4.82410 | 38909.005 | 90.81 | | ^1B2 | 2 | 0.2575744 | 7.00895 | 56531.037 | 91.60 | | ^1B2 | 3 | 0.3025455 | 8.23268 | 66401.067 | 91.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1620632 | 4.40996 | 35568.758 | 98.35 | | ^3B2 | 2 | 0.2521553 | 6.86150 | 55341.699 | 97.95 | | ^3B2 | 3 | 0.2912641 | 7.92570 | 63925.083 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3013846 | 8.20109 | 66146.283 | 91.42 | | ^1A2 | 2 | 0.5490359 | 14.94003 | 120499.444 | 62.00 | | ^1A2 | 3 | 0.5760069 | 15.67394 | 126418.899 | 78.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3012019 | 8.19612 | 66106.174 | 97.86 | | ^3A2 | 2 | 0.5612348 | 15.27198 | 123176.796 | 97.90 | | ^3A2 | 3 | 0.5811663 | 15.81434 | 127551.258 | 97.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9123494621 2 ^1A1 -7.8248053202 3 ^1A1 -7.8071403310 1 ^3A1 -7.9250425295 2 ^3A1 -7.8379113503 3 ^3A1 -7.8119902689 1 ^1B1 -7.8757876357 2 ^1B1 -7.7954957505 3 ^1B1 -7.7505245839 1 ^3B1 -7.8910069213 2 ^3B1 -7.8009147723 3 ^3B1 -7.7618059954 1 ^1B2 -7.8757876357 2 ^1B2 -7.7954957505 3 ^1B2 -7.7505245839 1 ^3B2 -7.8910069213 2 ^3B2 -7.8009147723 3 ^3B2 -7.7618059954 1 ^1A2 -7.7516854625 2 ^1A2 -7.5040342382 3 ^1A2 -7.4770632163 1 ^3A2 -7.7518682149 2 ^3A2 -7.4918353239 3 ^3A2 -7.4719038110 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2885.645 736.195 Date and time (Linux) : Sat Jan 18 07:49:11 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 48 minutes 9 seconds Total wall time used in DALTON: 12 minutes 17 seconds Date and time (Linux) : Sat Jan 18 07:49:11 2020 Host name : nazare095.cluster