************************************************************************ *************** 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 07:43:00 2020 Host name : nazare094.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 3.400 ******************************************************************* *********** 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 -0.42705354 Isotope 1 1 : 0.00000000 0.00000000 2.97294646 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 -0.4270535393 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.9729464607 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.852682 0.000000 1.000000 0.000000 IC 2.852682 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 177159.24 MHz ( 5.909396 cm-1) @ Nuclear repulsion energy : 0.882352941176 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 1.69178584 4.30009042 14.34355770 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 1.25 seconds Total CPU time used in HERMIT: 1.41 seconds Total wall time used in HERMIT: 0.36 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 -2.480520 -0.575847 -0.172381 -0.075252 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 07:43:00 2020 Host name : nazare094.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 0.73 seconds WALL time used in FORMSUP is 0.18 seconds @ 1 -7.92496172217 7.75D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.965517 @ MULPOP Li 0.67; H -0.67; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97906927668 1.64D-01 -5.41D-02 2 0 0 0 Virial theorem: -V/T = 2.000480 @ MULPOP Li 0.47; H -0.47; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98336818432 2.57D-02 -4.30D-03 2 0 0 0 Virial theorem: -V/T = 2.007263 @ MULPOP Li 0.37; H -0.37; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98353768432 4.49D-03 -1.70D-04 2 0 0 0 Virial theorem: -V/T = 2.007870 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 5 -7.98354735426 1.26D-03 -9.67D-06 2 0 0 0 Virial theorem: -V/T = 2.007796 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.98354842417 2.46D-04 -1.07D-06 2 0 0 0 Virial theorem: -V/T = 2.007768 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.98354845950 3.81D-05 -3.53D-08 2 0 0 0 Virial theorem: -V/T = 2.007763 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.98354846020 3.06D-06 -6.99D-10 2 0 0 0 Virial theorem: -V/T = 2.007763 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.98354846020 2.86D-07 -2.97D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.983548460202 2.86D-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 -2.46405405 -0.29041328 -0.00809909 0.05033827 0.05854358 0.13785720 0.16485997 0.17323020 0.23188260 0.31159705 0.39198701 0.40298474 0.45161245 0.50274560 0.55505561 0.64229465 0.71873985 0.81191785 0.95435480 0.98521863 1.20921210 1.23181451 2 B1 0.02798467 0.09658077 0.17286827 0.27569545 0.45528009 0.48305935 0.49287392 0.64796306 0.91599459 0.99476294 1.23597702 1.29991721 1.33486147 1.44387976 1.47172475 1.96593756 2.27141096 3.03058908 4.29450020 4.84476573 3 B2 0.02798467 0.09658077 0.17286827 0.27569545 0.45528009 0.48305935 0.49287392 0.64796306 0.91599459 0.99476294 1.23597702 1.29991721 1.33486147 1.44387976 1.47172475 1.96593756 2.27141096 3.03058908 4.29450020 4.84476573 4 A2 0.16485997 0.45161245 0.50274560 0.98521863 1.23181451 1.23510304 1.34847525 1.95933038 2.48439280 6.31679615 8.46494233 E(LUMO) : -0.00809909 au (symmetry 1) - E(HOMO) : -0.29041328 au (symmetry 1) ------------------------------------------ gap : 0.28231419 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.136 0.284 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.983548460202 @ Nuclear repulsion: 0.882352941176 @ Electronic energy: -8.865901401378 @ Final gradient norm: 0.000000286267 Date and time (Linux) : Sat Jan 18 07:43:00 2020 Host name : nazare094.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 -0.0052 -0.0072 -0.0547 0.0139 -0.0292 -0.0000 2 Li :s 0.0083 0.1587 -0.1107 0.0390 0.0521 -0.0264 -0.0000 3 Li :s 0.0243 0.0327 -7.7938 -35.1165 8.0895 -21.2088 -0.0000 4 Li :s -0.0053 0.3886 13.7205 62.6758 -14.3690 36.9710 0.0000 5 Li :s 0.0003 0.0385 -2.1028 -6.5177 1.7925 -2.7656 -0.0000 6 Li :pz -0.0203 0.0521 0.0326 -0.0322 -0.0289 0.0209 0.0000 7 Li :pz 0.0403 0.1135 0.1119 0.0297 0.2299 -0.2044 -0.0000 8 Li :pz 0.0031 0.0701 0.0743 -0.7134 -1.3810 1.0755 0.0000 9 Li :pz -0.0007 0.0118 0.4629 0.4128 1.5295 -0.6158 -0.0000 10 Li :dxx -0.0001 -0.0038 0.0258 0.0662 0.0324 0.1907 -0.3967 11 Li :dyy -0.0001 -0.0038 0.0258 0.0662 0.0324 0.1907 0.3967 12 Li :dzz -0.0007 0.0074 -0.0015 0.0770 -0.1095 -0.2964 -0.0000 13 Li :dxx -0.0052 -0.0052 -0.1223 -0.3385 -0.1455 -0.8751 1.7779 14 Li :dyy -0.0052 -0.0052 -0.1223 -0.3385 -0.1455 -0.8751 -1.7779 15 Li :dzz -0.0065 -0.0049 0.0038 -0.3649 0.5270 1.3169 0.0000 16 Li :dxx 0.0005 -0.0353 -1.4844 -6.8577 1.6763 -3.8039 -0.8967 17 Li :dyy 0.0005 -0.0353 -1.4844 -6.8577 1.6763 -3.8039 0.8967 18 Li :dzz 0.0005 -0.0173 -1.5594 -6.8207 1.3435 -5.0321 -0.0000 19 Li :fxxz -0.0026 -0.0012 -0.0015 -0.0088 -0.0213 0.0213 -0.0143 20 Li :fyyz -0.0026 -0.0012 -0.0015 -0.0088 -0.0213 0.0213 0.0143 21 Li :fzzz -0.0028 0.0025 0.0000 -0.0058 -0.0111 0.0159 0.0000 22 Li :fxxz -0.0036 -0.0029 0.0046 0.0147 0.0400 -0.0644 0.0444 23 Li :fyyz -0.0036 -0.0029 0.0046 0.0147 0.0400 -0.0644 -0.0444 24 Li :fzzz -0.0034 -0.0004 0.0048 0.0156 0.0423 -0.0333 -0.0000 25 Li :g500 0.0003 -0.0002 0.0060 0.0110 0.0142 0.0581 -0.1355 26 Li :g500 0.0005 -0.0005 0.0120 0.0221 0.0284 0.1162 0.0000 27 Li :g500 0.0008 0.0001 0.0024 0.0250 -0.0219 -0.0495 -0.1351 28 Li :g500 0.0003 -0.0002 0.0060 0.0110 0.0142 0.0581 0.1355 29 Li :g500 0.0008 0.0001 0.0024 0.0250 -0.0219 -0.0495 0.1351 30 Li :g500 0.0004 0.0013 -0.0032 0.0148 -0.0330 -0.1076 -0.0000 31 H :s 0.0041 0.7459 0.1242 -0.0460 -0.1601 -0.2039 0.0000 32 H :s -0.0005 -0.0312 -0.0006 0.0107 0.0321 0.0319 0.0000 33 H :s -0.0007 -0.0963 -0.0345 -0.0532 -0.1608 -0.0510 -0.0000 34 H :s -0.0012 0.0615 0.0511 0.0492 0.2139 0.1743 0.0000 35 H :pz 0.0011 -0.0006 0.0063 0.0086 0.0232 0.0367 -0.0000 36 H :pz -0.0043 -0.0043 -0.0238 -0.0335 -0.0851 -0.1410 0.0000 37 H :pz 0.0000 -0.0061 0.0132 0.0177 0.0623 0.0602 -0.0000 44 H :fxxz 0.0005 0.0001 0.0023 0.0031 0.0084 0.0132 -0.0002 45 H :fyyz 0.0005 0.0001 0.0023 0.0031 0.0084 0.0132 0.0002 46 H :fzzz 0.0004 0.0001 0.0024 0.0034 0.0088 0.0145 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0914 0.0199 0.0290 -0.0058 0.0106 2 Li :s 0.3548 0.0067 0.0581 0.1024 0.3013 3 Li :s 62.8794 9.4131 20.5411 -39.7427 -58.6336 4 Li :s -107.7734 -18.9156 -31.8671 71.0022 101.4079 5 Li :s 7.1279 1.3162 1.6367 -3.4814 -4.8836 6 Li :pz -0.0227 0.0391 0.0971 -0.0187 0.0040 7 Li :pz -0.4399 0.6603 1.8837 0.6758 0.0666 8 Li :pz 0.8117 -4.4674 0.8692 1.1681 -1.0609 9 Li :pz -0.3113 1.1026 0.2702 -0.0704 0.2275 10 Li :dxx -0.0360 0.1640 -0.0972 0.2258 -0.4090 11 Li :dyy -0.0360 0.1640 -0.0972 0.2258 -0.4090 12 Li :dzz -0.1583 -0.3790 0.3383 -0.7214 0.2425 13 Li :dxx 0.2348 -0.7494 0.4746 -1.1706 1.8004 14 Li :dyy 0.2348 -0.7494 0.4746 -1.1706 1.8004 15 Li :dzz 0.7846 1.7437 -1.4514 3.5587 -1.3157 16 Li :dxx 12.5618 2.4647 3.7338 -8.4741 -12.9617 17 Li :dyy 12.5618 2.4647 3.7338 -8.4741 -12.9617 18 Li :dzz 12.3107 0.4158 5.6335 -8.8290 -12.4959 19 Li :fxxz 0.0205 -0.0567 -0.0565 -0.0164 -0.0318 20 Li :fyyz 0.0205 -0.0567 -0.0565 -0.0164 -0.0318 21 Li :fzzz 0.0139 -0.0272 -0.0393 0.0095 -0.0271 22 Li :fxxz -0.0536 0.1188 0.1164 -0.0216 0.0786 23 Li :fyyz -0.0536 0.1188 0.1164 -0.0216 0.0786 24 Li :fzzz -0.0437 0.0744 0.2093 0.0684 0.0607 25 Li :g500 0.0071 0.0588 -0.0283 0.0751 -0.1500 26 Li :g500 0.0143 0.1176 -0.0566 0.1503 -0.3001 27 Li :g500 -0.0281 -0.0677 0.0832 -0.1971 -0.0693 28 Li :g500 0.0071 0.0588 -0.0283 0.0751 -0.1500 29 Li :g500 -0.0281 -0.0677 0.0832 -0.1971 -0.0693 30 Li :g500 -0.0364 -0.1231 0.1281 -0.2573 0.0804 31 H :s -0.0359 0.3981 -0.3138 0.1228 -0.1118 32 H :s -0.0119 0.1458 -0.0965 -0.0076 0.0415 33 H :s 0.1079 -1.1979 0.7600 0.3354 -0.4176 34 H :s -0.1763 4.3928 -5.4311 -3.3609 1.3470 35 H :pz -0.0135 -0.0248 0.1305 0.2221 -0.0576 36 H :pz 0.0464 0.0853 -0.5032 -0.8444 0.2071 37 H :pz -0.0371 -0.0732 0.3840 0.5625 -0.1493 41 H :dxx -0.0033 0.0555 -0.0531 -0.0375 0.0227 42 H :dyy -0.0033 0.0555 -0.0531 -0.0375 0.0227 43 H :dzz -0.0062 0.0606 -0.0520 -0.0501 0.0318 44 H :fxxz -0.0046 -0.0101 0.0505 0.0819 -0.0210 45 H :fyyz -0.0046 -0.0101 0.0505 0.0819 -0.0210 46 H :fzzz -0.0049 -0.0087 0.0494 0.0851 -0.0215 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0224 0.0724 -0.0278 -0.1046 -0.0295 0.0000 0.0222 2 Li :px 0.1752 -0.2658 -0.0770 -1.6723 -0.1842 -0.0000 0.0896 3 Li :px -0.4057 2.0909 -0.2302 2.8295 0.1705 0.0000 0.0192 4 Li :px 1.1816 -1.3560 0.0889 -0.9879 -0.0470 0.0000 -0.0096 5 Li :dxz -0.0932 -0.0933 -0.7847 -0.1022 1.5983 0.0000 -0.9408 6 Li :dxz 0.4098 0.3859 3.5200 0.5646 -7.3804 0.0000 4.4355 7 Li :dxz -0.2066 -0.3021 -1.7446 -0.0748 1.6266 -0.0000 -0.8547 8 Li :fxxx -0.0083 0.0290 0.0043 0.0753 0.0322 0.0807 0.0596 9 Li :fxyy -0.0083 0.0290 0.0043 0.0753 0.0322 -0.2422 0.0596 10 Li :fxzz -0.0095 0.0256 -0.0261 0.0859 -0.1018 0.0000 -0.2195 11 Li :fxxx 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 -0.2622 -0.1926 12 Li :fxyy 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 0.7867 -0.1926 13 Li :fxzz 0.0237 -0.0558 0.0731 -0.2210 0.4515 0.0000 0.7204 14 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 0.0067 -0.3276 15 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 -0.0202 -0.3276 16 Li :g500 -0.0320 -0.0302 -0.2682 -0.0385 0.5614 -0.0000 -0.3290 17 H :px 0.0024 0.0025 0.0082 -0.0031 -0.0398 0.0000 -0.0343 18 H :px -0.0066 -0.0054 -0.0371 0.0078 0.1422 -0.0000 0.1602 19 H :px 0.0061 0.0124 -0.0171 0.0028 -0.1343 0.0000 -0.1579 21 H :dxz -0.0014 -0.0007 -0.0064 0.0030 0.0131 -0.0000 -0.0116 22 H :fxxx 0.0008 0.0008 0.0037 -0.0009 -0.0153 0.0001 -0.0144 23 H :fxyy 0.0008 0.0008 0.0037 -0.0009 -0.0153 -0.0002 -0.0144 24 H :fxzz 0.0010 0.0006 0.0043 -0.0020 -0.0131 0.0000 -0.0099 Orbital 8 9 10 1 Li :px -0.3428 0.0022 0.0481 2 Li :px 0.1737 -0.3832 0.2268 3 Li :px -2.3719 0.1497 0.0729 4 Li :px 0.6437 -0.0296 -0.0156 5 Li :dxz 0.1537 0.9383 3.0182 6 Li :dxz -0.3713 -4.1787 -11.1666 7 Li :dxz 0.0230 0.2507 1.4353 8 Li :fxxx -0.1709 -0.0024 0.0114 9 Li :fxyy -0.1709 -0.0024 0.0114 10 Li :fxzz -0.1785 0.0560 -0.1177 11 Li :fxxx 0.4799 0.0742 -0.0555 12 Li :fxyy 0.4799 0.0742 -0.0555 13 Li :fxzz 0.5032 -0.6620 0.0967 14 Li :g500 0.0401 0.2941 1.0479 15 Li :g500 0.0401 0.2941 1.0479 16 Li :g500 0.0421 0.3172 1.0566 17 H :px 0.0034 0.9870 -0.1202 18 H :px -0.0075 -3.6264 0.4430 19 H :px -0.0136 2.5119 -0.3009 21 H :dxz -0.0022 0.0075 0.0240 22 H :fxxx 0.0009 0.3669 -0.0454 23 H :fxyy 0.0009 0.3669 -0.0454 24 H :fxzz 0.0025 0.3672 -0.0454 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0224 0.0724 -0.0278 -0.1046 -0.0295 -0.0000 0.0222 2 Li :py 0.1752 -0.2658 -0.0770 -1.6723 -0.1842 0.0000 0.0896 3 Li :py -0.4057 2.0909 -0.2302 2.8295 0.1705 -0.0000 0.0192 4 Li :py 1.1816 -1.3560 0.0889 -0.9879 -0.0470 0.0000 -0.0096 5 Li :dyz -0.0932 -0.0933 -0.7847 -0.1022 1.5983 0.0000 -0.9408 6 Li :dyz 0.4098 0.3859 3.5200 0.5646 -7.3804 -0.0000 4.4355 7 Li :dyz -0.2066 -0.3021 -1.7446 -0.0748 1.6266 0.0000 -0.8547 8 Li :fxxy -0.0083 0.0290 0.0043 0.0753 0.0322 -0.2422 0.0596 9 Li :fyyy -0.0083 0.0290 0.0043 0.0753 0.0322 0.0807 0.0596 10 Li :fyzz -0.0095 0.0256 -0.0261 0.0859 -0.1018 -0.0000 -0.2195 11 Li :fxxy 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 0.7867 -0.1926 12 Li :fyyy 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 -0.2622 -0.1926 13 Li :fyzz 0.0237 -0.0558 0.0731 -0.2210 0.4515 -0.0000 0.7204 14 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 -0.0202 -0.3276 15 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 0.0067 -0.3276 16 Li :g500 -0.0320 -0.0302 -0.2682 -0.0385 0.5614 0.0000 -0.3290 17 H :py 0.0024 0.0025 0.0082 -0.0031 -0.0398 0.0000 -0.0343 18 H :py -0.0066 -0.0054 -0.0371 0.0078 0.1422 -0.0000 0.1602 19 H :py 0.0061 0.0124 -0.0171 0.0028 -0.1343 -0.0000 -0.1579 21 H :dyz -0.0014 -0.0007 -0.0064 0.0030 0.0131 -0.0000 -0.0116 22 H :fxxy 0.0008 0.0008 0.0037 -0.0009 -0.0153 -0.0002 -0.0144 23 H :fyyy 0.0008 0.0008 0.0037 -0.0009 -0.0153 0.0001 -0.0144 24 H :fyzz 0.0010 0.0006 0.0043 -0.0020 -0.0131 0.0000 -0.0099 Orbital 8 9 10 1 Li :py -0.3428 0.0022 0.0481 2 Li :py 0.1737 -0.3832 0.2268 3 Li :py -2.3719 0.1497 0.0729 4 Li :py 0.6437 -0.0296 -0.0156 5 Li :dyz 0.1537 0.9383 3.0182 6 Li :dyz -0.3713 -4.1787 -11.1666 7 Li :dyz 0.0230 0.2507 1.4353 8 Li :fxxy -0.1709 -0.0024 0.0114 9 Li :fyyy -0.1709 -0.0024 0.0114 10 Li :fyzz -0.1785 0.0560 -0.1177 11 Li :fxxy 0.4799 0.0742 -0.0555 12 Li :fyyy 0.4799 0.0742 -0.0555 13 Li :fyzz 0.5032 -0.6620 0.0967 14 Li :g500 0.0401 0.2941 1.0479 15 Li :g500 0.0401 0.2941 1.0479 16 Li :g500 0.0421 0.3172 1.0566 17 H :py 0.0034 0.9870 -0.1202 18 H :py -0.0075 -3.6264 0.4430 19 H :py -0.0136 2.5119 -0.3009 21 H :dyz -0.0022 0.0075 0.0240 22 H :fxxy 0.0009 0.3669 -0.0454 23 H :fyyy 0.0009 0.3669 -0.0454 24 H :fyzz 0.0025 0.3672 -0.0454 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.7935 -1.6833 -0.7783 3.1006 0.0000 0.0895 0.2369 2 Li :dxy 3.5558 7.8081 3.6797 -11.5226 -0.0000 -0.3510 -0.8490 3 Li :dxy -1.7934 -1.6756 -0.7200 1.4506 0.0000 0.0394 0.0893 4 Li :fxyz -0.0286 0.1508 -0.3654 -0.1449 0.0000 0.4449 1.5239 5 Li :fxyz 0.0889 -0.5733 1.1476 0.0814 -0.0000 -0.3291 -0.9801 6 Li :g500 -0.2710 -0.5878 -0.2702 1.0738 0.2887 0.1382 0.0546 7 Li :g500 -0.2710 -0.5878 -0.2702 1.0738 -0.2887 0.1382 0.0546 8 Li :g500 -0.2703 -0.5787 -0.2995 1.0771 -0.0000 -0.5963 0.2491 10 H :dxy -0.0020 0.0053 -0.0100 0.0001 -0.0000 -0.0041 0.0471 11 H :fxyz -0.0003 -0.0002 -0.0018 0.0010 -0.0000 -0.0125 0.0051 Orbital 8 9 10 1 Li :dxy -0.8343 0.0070 0.0809 2 Li :dxy 9.9672 0.0935 -0.3291 3 Li :dxy -0.9639 -0.0029 0.0310 4 Li :fxyz 0.0058 -0.1944 0.1414 5 Li :fxyz -0.0063 -0.0812 -0.0679 6 Li :g500 -1.1003 0.0156 0.0237 7 Li :g500 -1.1003 0.0156 0.0237 8 Li :g500 -1.1006 -0.2861 0.1056 9 H :dxy 0.0007 -0.1508 -0.0379 10 H :dxy -0.0055 1.1852 -0.0509 11 H :fxyz -0.0029 0.0091 1.0097 Total CPU time used in SIRIUS : 1.20 seconds Total wall time used in SIRIUS : 0.30 seconds Date and time (Linux) : Sat Jan 18 07:43:00 2020 Host name : nazare094.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 : -8.0409327977952891 Iter. 1: Coupled cluster CC2 energy : -8.0409282718164174 Iter. 2: Coupled cluster CC2 energy : -8.0410876430390203 Iter. 3: Coupled cluster CC2 energy : -8.0410977250917313 Iter. 4: Coupled cluster CC2 energy : -8.0410927494182225 Iter. 5: Coupled cluster CC2 energy : -8.0410944057257741 Iter. 6: Coupled cluster CC2 energy : -8.0410945658957438 Iter. 7: Coupled cluster CC2 energy : -8.0410944844870098 Iter. 8: Coupled cluster CC2 energy : -8.0410944886153182 CC2 energy converged to within 0.10D-07 is -8.041094488615 Final 2-norm of the CC vector function: 7.19901023D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9835484602 Total MP2 energy: -8.0409327978 Total CC2 energy: -8.0410944886 +--------------------------------------------+ ! 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 0.1315321153 3.5791709245 2 0.2193395938 5.9685339588 3 0.2341508232 6.3715680124 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909562373348637 @@ 1 2 -7.821754894835827 @@ 1 3 -7.806943665442371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2707 % Double Excitation Contribution : 4.7293 % ||T1||/||T2|| : 4.4883 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 | | 0.874605 | | 1 1 | 2 2 | 46 | | -0.372936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.093209 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.073063 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.092187 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.063685 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.060085 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.058950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195213 Printed all double excitations greater than 0.043494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6925 % Double Excitation Contribution : 4.3075 % ||T1||/||T2|| : 4.7133 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 | | 0.235469 | | 1 1 | 2 2 | 46 | | 0.704201 | | 1 1 | 3 2 | 47 | | -0.589085 | | 1 1 | 6 2 | 50 | | 0.217575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.066393 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.072955 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063611 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.049471 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.059568 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.057140 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.056169 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.049908 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.044344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.041509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8341 % Double Excitation Contribution : 4.1659 % ||T1||/||T2|| : 4.7963 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 | | 0.361986 | | 1 1 | 2 2 | 46 | | 0.478619 | | 1 1 | 3 2 | 47 | | 0.746330 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.048863 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.046075 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.068120 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.044122 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.073583 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.055891 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.062363 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.055844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195790 Printed all double excitations greater than 0.040821 -------------------------- 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 0.1112539598 3.0273742461 2 0.2040847233 5.5534278182 3 0.2232378086 6.0746097796 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.929840528774115 @@ 1 2 -7.837009765274580 @@ 1 3 -7.817856680031598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4632 % Double Excitation Contribution (+/-): 0.0052 % / 0.5316 % ||T1||/||T2|| : 13.6122 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 | | 0.825246 | | 1 1 | 2 2 | 46 | | -0.351915 | | 1 1 | 3 2 | 47 | | -0.285555 | | 1 1 | 4 2 | 48 | | -0.199708 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.024978 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.026680 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025047 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.028159 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.015973 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.017212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2351 % Double Excitation Contribution (+/-): 0.0018 % / 0.7632 % ||T1||/||T2|| : 11.3900 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 | | -0.429242 | | 1 1 | 3 2 | 47 | | 0.779392 | | 1 1 | 4 2 | 48 | | 0.237152 | | 1 1 | 7 2 | 51 | | -0.249123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.041618 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.018722 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027587 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.019901 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.024627 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.028898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9011 % Double Excitation Contribution (+/-): 0.0025 % / 1.0964 % ||T1||/||T2|| : 9.4870 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 | | 0.519329 | | 1 1 | 2 2 | 46 | | 0.650186 | | 1 1 | 4 2 | 48 | | 0.339090 | | 1 1 | 6 2 | 50 | | 0.298625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.042365 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.043117 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036641 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025936 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.024556 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.028248 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.024511 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.024700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020965 ******************************************************************************* -------------------------- 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 0.1679540422 4.5702619707 2 0.2452270094 6.6729663714 3 0.2928481466 7.9688034313 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.873140446461292 @@ 2 2 -7.795867479217907 @@ 2 3 -7.748246342053209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8252 % Double Excitation Contribution : 5.1748 % ||T1||/||T2|| : 4.2807 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 | | 0.790660 | | 2 1 | 2 2 | 26 | | 0.516760 | | 2 1 | 3 2 | 27 | | -0.195856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088018 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079026 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.069679 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059309 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061256 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.060011 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194757 Printed all double excitations greater than 0.045496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1517 % Double Excitation Contribution : 4.8483 % ||T1||/||T2|| : 4.4301 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 | | -0.556597 | | 2 1 | 2 2 | 26 | | 0.760887 | | 2 1 | 4 2 | 28 | | -0.232824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060729 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.068001 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.052543 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.046906 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.078005 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070470 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062047 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.055357 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195091 Printed all double excitations greater than 0.044038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6891 % Double Excitation Contribution : 4.3109 % ||T1||/||T2|| : 4.7113 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 | | 0.949034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.073518 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082633 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.067156 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083041 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.071888 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.043711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041526 ******************************************************************************* -------------------------- 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 0.1547033207 4.2096914993 2 0.2411825824 6.5629119147 3 0.2769046530 7.5349589023 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.886391167871810 @@ 2 2 -7.799911906204832 @@ 2 3 -7.764189835615599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3295 % Double Excitation Contribution (+/-): 0.0041 % / 0.6664 % ||T1||/||T2|| : 12.1711 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 | | 0.733168 | | 2 1 | 2 2 | 26 | | 0.554596 | | 2 1 | 3 2 | 27 | | -0.326571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.029011 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.029264 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.023210 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.024698 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.025008 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.016955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8910 % Double Excitation Contribution (+/-): 0.0028 % / 1.1061 % ||T1||/||T2|| : 9.4432 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 | | -0.659835 | | 2 1 | 2 2 | 26 | | 0.660972 | | 2 1 | 3 2 | 27 | | -0.232103 | | 2 1 | 4 2 | 28 | | -0.220791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036871 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037464 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.028187 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.030829 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030490 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030716 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030373 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.023075 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.023143 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.022521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1320 % Double Excitation Contribution (+/-): 0.0025 % / 0.8655 % ||T1||/||T2|| : 10.6867 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 | | 0.392172 | | 2 1 | 3 2 | 27 | | 0.880722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.020296 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.022164 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019007 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.019683 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.037477 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.032951 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026313 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.023853 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.029453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018633 ******************************************************************************* -------------------------- 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 0.1679540422 4.5702619707 2 0.2452270094 6.6729663714 3 0.2928481466 7.9688034313 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.873140446461291 @@ 3 2 -7.795867479217906 @@ 3 3 -7.748246342053215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8252 % Double Excitation Contribution : 5.1748 % ||T1||/||T2|| : 4.2807 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 | | 0.790660 | | 3 1 | 2 2 | 26 | | 0.516760 | | 3 1 | 3 2 | 27 | | -0.195856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088018 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079026 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.069679 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059309 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061256 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.060011 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194757 Printed all double excitations greater than 0.045496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1517 % Double Excitation Contribution : 4.8483 % ||T1||/||T2|| : 4.4301 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 | | -0.556597 | | 3 1 | 2 2 | 26 | | 0.760887 | | 3 1 | 4 2 | 28 | | -0.232824 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060729 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.068001 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.052543 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.046906 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.078005 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070470 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062047 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.055357 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195091 Printed all double excitations greater than 0.044038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6891 % Double Excitation Contribution : 4.3109 % ||T1||/||T2|| : 4.7113 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 | | 0.949034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.073518 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082633 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.067156 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083041 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.071888 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.043711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041526 ******************************************************************************* -------------------------- 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 0.1547033207 4.2096914993 2 0.2411825824 6.5629119147 3 0.2769046530 7.5349589023 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.886391167871811 @@ 3 2 -7.799911906204831 @@ 3 3 -7.764189835615603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3295 % Double Excitation Contribution (+/-): 0.0041 % / 0.6664 % ||T1||/||T2|| : 12.1711 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 | | 0.733168 | | 3 1 | 2 2 | 26 | | 0.554596 | | 3 1 | 3 2 | 27 | | -0.326571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.029011 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.029264 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.023210 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.024698 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.025008 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.016955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8910 % Double Excitation Contribution (+/-): 0.0028 % / 1.1061 % ||T1||/||T2|| : 9.4432 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 | | -0.659835 | | 3 1 | 2 2 | 26 | | 0.660972 | | 3 1 | 3 2 | 27 | | -0.232103 | | 3 1 | 4 2 | 28 | | -0.220791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036871 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037464 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.028187 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.030829 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030490 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030716 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030373 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.023075 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.023143 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.022521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1320 % Double Excitation Contribution (+/-): 0.0025 % / 0.8655 % ||T1||/||T2|| : 10.6867 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 | | 0.392172 | | 3 1 | 3 2 | 27 | | 0.880722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.020296 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.022164 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019007 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.019683 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.037477 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.032951 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026313 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.023853 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.029453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018633 ******************************************************************************* -------------------------- 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 0.2903641332 7.9012099881 2 0.5525464654 15.0355541651 3 0.5732800713 15.5997442802 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.750730355460436 @@ 4 2 -7.488548023169027 @@ 4 3 -7.467814417308761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1441 % Double Excitation Contribution : 4.8559 % ||T1||/||T2|| : 4.4265 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 | | 0.966849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.097652 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.091470 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.082425 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.071513 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.073754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195084 Printed all double excitations greater than 0.044072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3559 % Double Excitation Contribution : 5.6441 % ||T1||/||T2|| : 4.0887 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 | | 0.820714 | | 4 1 | 3 2 | 14 | | 0.500682 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.051799 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.080879 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.071010 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.066539 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.054675 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.058685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194274 Printed all double excitations greater than 0.047514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8435 % Double Excitation Contribution : 5.1565 % ||T1||/||T2|| : 4.2887 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 | | 0.512779 | | 4 1 | 3 2 | 14 | | -0.823927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.054373 | | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.049761 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.057836 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.048461 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.060984 | | 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.058892 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.057368 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.055798 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.054032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194775 Printed all double excitations greater than 0.045416 ******************************************************************************* -------------------------- 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 0.2915459344 7.9333684355 2 0.5543550496 15.0847682441 3 0.5718987764 15.5621573345 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.749548554227730 @@ 4 2 -7.486739438989365 @@ 4 3 -7.469195712189709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0385 % Double Excitation Contribution (+/-): 0.0022 % / 0.9593 % ||T1||/||T2|| : 10.1489 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 | | 0.985686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.043748 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.042496 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.034930 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.035348 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.035750 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.020082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0761 % Double Excitation Contribution (+/-): 0.0031 % / 0.9207 % ||T1||/||T2|| : 10.3558 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 | | 0.775873 | | 4 1 | 3 2 | 14 | | 0.607310 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.034658 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.031664 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.028735 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024993 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.025967 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.019527 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.019381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0913 % Double Excitation Contribution (+/-): 0.0028 % / 0.9060 % ||T1||/||T2|| : 10.4424 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 | | -0.612887 | | 4 1 | 3 2 | 14 | | 0.780103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.029929 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.027182 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023712 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.021539 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.022096 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.028937 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.026699 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.022961 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.021490 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.023633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019066 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 : -8.0410944886153182 Iter. 1: Coupled cluster CCSD energy : -8.0496475278527697 Iter. 2: Coupled cluster CCSD energy : -8.0531618841515051 Iter. 3: Coupled cluster CCSD energy : -8.0532361158729646 Iter. 4: Coupled cluster CCSD energy : -8.0532109575786439 Iter. 5: Coupled cluster CCSD energy : -8.0532570634746001 Iter. 6: Coupled cluster CCSD energy : -8.0532731124814880 Iter. 7: Coupled cluster CCSD energy : -8.0532692719757275 Iter. 8: Coupled cluster CCSD energy : -8.0532701190440310 Iter. 9: Coupled cluster CCSD energy : -8.0532701982296988 Iter. 10: Coupled cluster CCSD energy : -8.0532701886425215 CCSD energy converged to within 0.10D-07 is -8.053270188643 Final 2-norm of the CC vector function: 4.34458911D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9835484602 Total RSTAR energy: -8.0410944886 Total CCSD energy: -8.0532701886 +--------------------------------------------+ ! 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 0.1222351936 3.3261888167 2 0.2124554030 5.7812055997 3 0.2278217630 6.1993455247 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.931034995056167 @@ 1 2 -7.840814785597481 @@ 1 3 -7.825448425630666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5265 % Double Excitation Contribution : 10.4735 % ||T1||/||T2|| : 2.9237 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 | | 0.841650 | | 1 1 | 2 2 | 46 | | -0.367659 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.107291 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.090127 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.123352 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.105042 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097158 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.095564 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.069521 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.069864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.189237 Printed all double excitations greater than 0.064726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0914 % Double Excitation Contribution : 8.9086 % ||T1||/||T2|| : 3.1977 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 | | 0.206345 | | 1 1 | 2 2 | 46 | | 0.661429 | | 1 1 | 3 2 | 47 | | -0.609420 | | 1 1 | 6 2 | 50 | | 0.213241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.073417 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.098707 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.069734 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.077026 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.082396 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.076591 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.067600 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.084504 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.079465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190884 Printed all double excitations greater than 0.059695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3148 % Double Excitation Contribution : 8.6852 % ||T1||/||T2|| : 3.2425 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 | | 0.387511 | | 1 1 | 2 2 | 46 | | 0.488770 | | 1 1 | 3 2 | 47 | | 0.691677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.091861 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.062337 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060248 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.086175 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083367 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.092291 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.084755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191118 Printed all double excitations greater than 0.058941 -------------------------- 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 0.1075345161 2.9261630340 2 0.1999181520 5.4400496437 3 0.2184965830 5.9455944691 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.945735672520510 @@ 1 2 -7.853352036675733 @@ 1 3 -7.834773605621564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6109 % Double Excitation Contribution (+/-): 0.0075 % / 1.3816 % ||T1||/||T2|| : 8.4255 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 | | 0.831515 | | 1 1 | 2 2 | 46 | | -0.363053 | | 1 1 | 3 2 | 47 | | -0.265353 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034422 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.038641 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040185 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.044697 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.027129 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026639 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.034134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1739 % Double Excitation Contribution (+/-): 0.0021 % / 1.8241 % ||T1||/||T2|| : 7.3322 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 | | -0.450067 | | 1 1 | 3 2 | 47 | | 0.778959 | | 1 1 | 4 2 | 48 | | 0.230522 | | 1 1 | 7 2 | 51 | | -0.239464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.052164 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.044544 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030505 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031412 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030759 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033517 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.041546 | | 1 1 1 1 | 15 3 2 2 | 59 47 | (-) 1758 | 0.027236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198165 Printed all double excitations greater than 0.027027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7808 % Double Excitation Contribution (+/-): 0.0031 % / 2.2160 % ||T1||/||T2|| : 6.6379 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 | | 0.509657 | | 1 1 | 2 2 | 46 | | 0.634892 | | 1 1 | 3 2 | 47 | | 0.243433 | | 1 1 | 4 2 | 48 | | 0.337561 | | 1 1 | 6 2 | 50 | | 0.293717 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.051079 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.049314 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.049222 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.037047 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036518 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.032898 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034880 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.036683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197768 Printed all double excitations greater than 0.029794 ******************************************************************************* -------------------------- 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 0.1589193840 4.3244164175 2 0.2385019863 6.4899691836 3 0.2844250237 7.7395985986 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.894350804603451 @@ 2 2 -7.814768202357629 @@ 2 3 -7.768845164950413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4112 % Double Excitation Contribution : 10.5888 % ||T1||/||T2|| : 2.9059 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 | | 0.754449 | | 2 1 | 2 2 | 26 | | 0.514225 | | 2 1 | 3 2 | 27 | | -0.202692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.100324 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097177 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092004 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089531 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091507 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066237 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073540 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066509 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.189115 Printed all double excitations greater than 0.065081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4624 % Double Excitation Contribution : 9.5376 % ||T1||/||T2|| : 3.0798 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 | | -0.565084 | | 2 1 | 2 2 | 26 | | 0.722616 | | 2 1 | 4 2 | 28 | | -0.232523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067795 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074575 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072576 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074332 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093303 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087824 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.086968 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.081940 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085803 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.190223 Printed all double excitations greater than 0.061766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4349 % Double Excitation Contribution : 9.5651 % ||T1||/||T2|| : 3.0748 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 | | 0.917518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.107571 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118114 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104082 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.121956 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115206 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064585 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.080568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.190195 Printed all double excitations greater than 0.061855 ******************************************************************************* -------------------------- 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 0.1476282240 4.0171683226 2 0.2352046331 6.4002436381 3 0.2703022472 7.3552983010 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.905641964675180 @@ 2 2 -7.818065555585533 @@ 2 3 -7.782967941457547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9656 % Double Excitation Contribution (+/-): 0.0063 % / 2.0282 % ||T1||/||T2|| : 6.9393 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 | | 0.727918 | | 2 1 | 2 2 | 26 | | 0.557976 | | 2 1 | 3 2 | 27 | | -0.312887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.042713 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042521 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038667 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.039883 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041159 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029743 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031282 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.029981 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6361 % Double Excitation Contribution (+/-): 0.0039 % / 2.3599 % ||T1||/||T2|| : 6.4268 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 | | -0.655320 | | 2 1 | 2 2 | 26 | | 0.663408 | | 2 1 | 3 2 | 27 | | -0.203320 | | 2 1 | 4 2 | 28 | | -0.230573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041274 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042626 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036862 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042303 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044358 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.040592 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040503 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036056 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036602 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8315 % Double Excitation Contribution (+/-): 0.0031 % / 2.1654 % ||T1||/||T2|| : 6.7168 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 | | 0.350539 | | 2 1 | 3 2 | 27 | | 0.890742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.054646 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049766 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.043495 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.042837 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.048816 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.029451 ******************************************************************************* -------------------------- 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 0.1589193840 4.3244164175 2 0.2385019863 6.4899691836 3 0.2844250237 7.7395985986 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.894350804603449 @@ 3 2 -7.814768202357632 @@ 3 3 -7.768845164950401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4112 % Double Excitation Contribution : 10.5888 % ||T1||/||T2|| : 2.9059 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 | | 0.754449 | | 3 1 | 2 2 | 26 | | 0.514225 | | 3 1 | 3 2 | 27 | | -0.202692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.100324 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097177 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092004 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089531 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091507 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066237 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073540 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066509 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.189115 Printed all double excitations greater than 0.065081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4624 % Double Excitation Contribution : 9.5376 % ||T1||/||T2|| : 3.0798 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 | | -0.565084 | | 3 1 | 2 2 | 26 | | 0.722616 | | 3 1 | 4 2 | 28 | | -0.232523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067795 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074575 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072576 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074332 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093303 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087824 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.086968 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.081940 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085803 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.190223 Printed all double excitations greater than 0.061766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4349 % Double Excitation Contribution : 9.5651 % ||T1||/||T2|| : 3.0748 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 | | 0.917518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.107571 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118114 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104082 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.121956 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115206 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064585 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.080568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.190195 Printed all double excitations greater than 0.061855 ******************************************************************************* -------------------------- 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 0.1476282240 4.0171683226 2 0.2352046331 6.4002436381 3 0.2703022472 7.3552983010 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.905641964675179 @@ 3 2 -7.818065555585535 @@ 3 3 -7.782967941457538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9656 % Double Excitation Contribution (+/-): 0.0063 % / 2.0282 % ||T1||/||T2|| : 6.9393 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 | | 0.727918 | | 3 1 | 2 2 | 26 | | 0.557976 | | 3 1 | 3 2 | 27 | | -0.312887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.042713 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042521 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038667 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.039883 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041159 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029743 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031282 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.029981 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6361 % Double Excitation Contribution (+/-): 0.0039 % / 2.3599 % ||T1||/||T2|| : 6.4268 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 | | -0.655320 | | 3 1 | 2 2 | 26 | | 0.663408 | | 3 1 | 3 2 | 27 | | -0.203320 | | 3 1 | 4 2 | 28 | | -0.230573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041274 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042626 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036862 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042303 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044358 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.040592 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040503 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036056 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036602 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8315 % Double Excitation Contribution (+/-): 0.0031 % / 2.1654 % ||T1||/||T2|| : 6.7168 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 | | 0.350539 | | 3 1 | 3 2 | 27 | | 0.890742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.054646 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049766 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.043495 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.042837 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.048816 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.029451 ******************************************************************************* -------------------------- 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 0.2830019807 7.7008756300 2 0.5308414833 14.4449315569 3 0.5531011798 15.0506487111 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.770268207904445 @@ 4 2 -7.522428705334898 @@ 4 3 -7.500169008821281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2962 % Double Excitation Contribution : 9.7038 % ||T1||/||T2|| : 3.0505 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 | | 0.941401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.119094 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.117999 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.109035 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.110733 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113531 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.067818 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065571 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.080319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.190049 Printed all double excitations greater than 0.062302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.1608 % Double Excitation Contribution : 52.8392 % ||T1||/||T2|| : 0.9447 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 | | 0.357324 | | 4 1 | 3 2 | 14 | | 0.574569 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.211474 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.210983 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.203392 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.210983 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.192583 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.203322 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.203392 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.203322 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.170814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9073 Printed all single excitations greater than 0.137347 Printed all double excitations greater than 0.145381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0077 % Double Excitation Contribution : 27.9923 % ||T1||/||T2|| : 1.6039 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 | | 0.842890 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.165452 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.140749 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.146469 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.140749 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.108130 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.146469 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.108130 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.107133 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.117943 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.109899 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.109754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.169715 Printed all double excitations greater than 0.105815 ******************************************************************************* -------------------------- 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 0.2828370332 7.6963871790 2 0.5445223196 14.8172060493 3 0.5630541663 15.3214832513 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.770433155451496 @@ 4 2 -7.508747869052510 @@ 4 3 -7.490216022302739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5363 % Double Excitation Contribution (+/-): 0.0028 % / 2.4609 % ||T1||/||T2|| : 6.2920 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 | | 0.977818 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.061042 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060544 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.055395 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.056970 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.058535 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035479 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033766 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.041654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.031392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4359 % Double Excitation Contribution (+/-): 0.0042 % / 2.5599 % ||T1||/||T2|| : 6.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.789749 | | 4 1 | 3 2 | 14 | | 0.573738 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.049979 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.047814 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.046472 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043549 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.044628 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.034886 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.035343 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032657 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.032379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5826 % Double Excitation Contribution (+/-): 0.0035 % / 2.4139 % ||T1||/||T2|| : 6.3535 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 | | -0.577801 | | 4 1 | 3 2 | 14 | | 0.796907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036907 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036142 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.034192 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.033401 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034625 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.047253 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046085 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.042066 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042199 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.043096 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.031736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197568 Printed all double excitations greater than 0.031096 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 : -8.0532701886425215 Iter. 1: Coupled cluster CC3 energy : -8.0533647210159369 Iter. 2: Coupled cluster CC3 energy : -8.0533815471875609 Iter. 3: Coupled cluster CC3 energy : -8.0533912136112580 Iter. 4: Coupled cluster CC3 energy : -8.0533939917416717 Iter. 5: Coupled cluster CC3 energy : -8.0533939588233387 Iter. 6: Coupled cluster CC3 energy : -8.0533938104815874 Iter. 7: Coupled cluster CC3 energy : -8.0533938471358315 Iter. 8: Coupled cluster CC3 energy : -8.0533938780569834 Iter. 9: Coupled cluster CC3 energy : -8.0533938822066045 CC3 energy converged to within 0.10D-07 is -8.053393882207 Final 2-norm of the CC vector function: 3.33395011D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9835484602 Total RSTAR energy: -8.0532701886 Total CC3 energy: -8.0533938822 +--------------------------------------------+ ! 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= 0.227822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1219450573 3.3182938061 2 0.2124659807 5.7814934312 3 0.2277810191 6.1982368272 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.931448824928361 @@ 1 2 -7.840927901550679 @@ 1 3 -7.825612863078542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3148 % Double Excitation Contribution : 10.6852 % ||T1||/||T2|| : 2.8911 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 | | 0.840050 | | 1 1 | 2 2 | 46 | | -0.368058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.108527 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.091718 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.124503 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.105810 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097876 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.095662 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070551 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.070238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.189013 Printed all double excitations greater than 0.065377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0112 % Double Excitation Contribution : 8.9888 % ||T1||/||T2|| : 3.1820 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 | | 0.207440 | | 1 1 | 2 2 | 46 | | 0.661578 | | 1 1 | 3 2 | 47 | | -0.608138 | | 1 1 | 6 2 | 50 | | 0.213551 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.074241 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.099331 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070229 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.077419 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.082603 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.076771 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.067677 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.084547 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.079440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190800 Printed all double excitations greater than 0.059963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2087 % Double Excitation Contribution : 8.7913 % ||T1||/||T2|| : 3.2210 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 | | 0.388400 | | 1 1 | 2 2 | 46 | | 0.486048 | | 1 1 | 3 2 | 47 | | 0.692349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.092689 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.062617 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060437 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.086841 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083952 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.092962 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.084992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.191006 Printed all double excitations greater than 0.059300 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= 0.227781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121945 3.318294 2 0.212466 5.781493 3 0.227781 6.198237 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 -7.825612862227396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3148 % Double Excitation Contribution : 10.6852 % ||T1||/||T2|| : 2.8911 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 | | 0.840050 | | 1 1 | 2 2 | 46 | | -0.368058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.108527 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.091718 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.124503 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.105810 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097876 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.095662 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070551 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.070238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.189013 Printed all double excitations greater than 0.065377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0112 % Double Excitation Contribution : 8.9888 % ||T1||/||T2|| : 3.1820 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 | | 0.207440 | | 1 1 | 2 2 | 46 | | 0.661578 | | 1 1 | 3 2 | 47 | | -0.608138 | | 1 1 | 6 2 | 50 | | 0.213551 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.074241 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.099331 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070229 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.077419 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.082603 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.076771 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.067677 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.084547 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.079440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190800 Printed all double excitations greater than 0.059963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2087 % Double Excitation Contribution : 8.7913 % ||T1||/||T2|| : 3.2210 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 | | 0.388400 | | 1 1 | 2 2 | 46 | | 0.486048 | | 1 1 | 3 2 | 47 | | 0.692349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.092689 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.062617 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060437 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.086841 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083952 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.092962 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.084992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.191006 Printed all double excitations greater than 0.059300 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= 0.212466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121946 3.318321 2 0.212466 5.781499 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 -7.840927708938890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3148 % Double Excitation Contribution : 10.6852 % ||T1||/||T2|| : 2.8911 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 | | 0.840050 | | 1 1 | 2 2 | 46 | | -0.368057 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.108527 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.091718 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.124503 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.105810 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097876 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.095662 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070551 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.070239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.189013 Printed all double excitations greater than 0.065377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0112 % Double Excitation Contribution : 8.9888 % ||T1||/||T2|| : 3.1820 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 | | 0.207438 | | 1 1 | 2 2 | 46 | | 0.661579 | | 1 1 | 3 2 | 47 | | -0.608138 | | 1 1 | 6 2 | 50 | | 0.213551 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.074241 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.099331 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070229 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.077419 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.082603 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.076771 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.067676 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.084547 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.079440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190800 Printed all double excitations greater than 0.059963 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121952 3.318478 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.931442043897109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3148 % Double Excitation Contribution : 10.6852 % ||T1||/||T2|| : 2.8911 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 | | 0.840050 | | 1 1 | 2 2 | 46 | | -0.368057 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.108527 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.091718 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.124503 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.105810 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097876 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.095662 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070551 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.070239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.189013 Printed all double excitations greater than 0.065377 -------------------------- 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= 0.218497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1075009602 2.9252499304 2 0.1999563204 5.4410882606 3 0.2185069860 5.9458775489 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.945892922026340 @@ 1 2 -7.853437561771477 @@ 1 3 -7.834886896195754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5884 % Double Excitation Contribution (+/-): 0.0078 % / 1.4037 % ||T1||/||T2|| : 8.3572 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 | | 0.831364 | | 1 1 | 2 2 | 46 | | -0.363450 | | 1 1 | 3 2 | 47 | | -0.265110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034689 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039012 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040377 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.044955 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.027375 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026761 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.034302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1498 % Double Excitation Contribution (+/-): 0.0022 % / 1.8480 % ||T1||/||T2|| : 7.2835 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 | | -0.450574 | | 1 1 | 3 2 | 47 | | 0.778659 | | 1 1 | 4 2 | 48 | | 0.230726 | | 1 1 | 7 2 | 51 | | -0.239272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.052564 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045091 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030800 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031683 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030952 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033628 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.041511 | | 1 1 1 1 | 15 3 2 2 | 59 47 | (-) 1758 | 0.027290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198141 Printed all double excitations greater than 0.027204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7540 % Double Excitation Contribution (+/-): 0.0033 % / 2.2427 % ||T1||/||T2|| : 6.5973 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 | | 0.509858 | | 1 1 | 2 2 | 46 | | 0.634688 | | 1 1 | 3 2 | 47 | | 0.243453 | | 1 1 | 4 2 | 48 | | 0.337258 | | 1 1 | 6 2 | 50 | | 0.293762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.051716 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.049638 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.049517 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.037221 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036557 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.033069 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.035039 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.036786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029973 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= 0.218507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107501 2.925250 2 0.199956 5.441088 3 0.218507 5.945878 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 -7.834886896007491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5884 % Double Excitation Contribution (+/-): 0.0078 % / 1.4037 % ||T1||/||T2|| : 8.3572 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 | | 0.831364 | | 1 1 | 2 2 | 46 | | -0.363450 | | 1 1 | 3 2 | 47 | | -0.265110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034689 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039012 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040377 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.044955 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.027375 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026761 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.034302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1498 % Double Excitation Contribution (+/-): 0.0022 % / 1.8480 % ||T1||/||T2|| : 7.2835 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 | | -0.450574 | | 1 1 | 3 2 | 47 | | 0.778659 | | 1 1 | 4 2 | 48 | | 0.230726 | | 1 1 | 7 2 | 51 | | -0.239272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.052564 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045091 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030800 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031683 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030952 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033628 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.041511 | | 1 1 1 1 | 15 3 2 2 | 59 47 | (-) 1758 | 0.027290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198141 Printed all double excitations greater than 0.027204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7540 % Double Excitation Contribution (+/-): 0.0033 % / 2.2427 % ||T1||/||T2|| : 6.5973 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 | | 0.509858 | | 1 1 | 2 2 | 46 | | 0.634688 | | 1 1 | 3 2 | 47 | | 0.243453 | | 1 1 | 4 2 | 48 | | 0.337258 | | 1 1 | 6 2 | 50 | | 0.293762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.051716 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.049638 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.049517 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.037221 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036557 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.033069 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.035039 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.036786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029973 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= 0.199956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107501 2.925243 2 0.199956 5.441079 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 -7.853437883774755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5884 % Double Excitation Contribution (+/-): 0.0078 % / 1.4037 % ||T1||/||T2|| : 8.3572 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 | | 0.831365 | | 1 1 | 2 2 | 46 | | -0.363450 | | 1 1 | 3 2 | 47 | | -0.265109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034689 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039012 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040377 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.044955 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.027375 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026761 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.034302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1498 % Double Excitation Contribution (+/-): 0.0022 % / 1.8480 % ||T1||/||T2|| : 7.2835 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 | | -0.450574 | | 1 1 | 3 2 | 47 | | 0.778659 | | 1 1 | 4 2 | 48 | | 0.230726 | | 1 1 | 7 2 | 51 | | -0.239272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.052564 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045091 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030800 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031683 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030952 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033628 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.041511 | | 1 1 1 1 | 15 3 2 2 | 59 47 | (-) 1758 | 0.027290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198141 Printed all double excitations greater than 0.027204 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107499 2.925207 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.945894489141781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5884 % Double Excitation Contribution (+/-): 0.0078 % / 1.4037 % ||T1||/||T2|| : 8.3572 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 | | 0.831365 | | 1 1 | 2 2 | 46 | | -0.363450 | | 1 1 | 3 2 | 47 | | -0.265109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034689 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039012 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040377 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.044955 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.027375 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026761 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.034302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023762 ******************************************************************************* -------------------------- 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= 0.284425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1587871553 4.3208182902 2 0.2384448583 6.4884146512 3 0.2844390071 7.7399791065 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.894606726915247 @@ 2 2 -7.814949023941013 @@ 2 3 -7.768954875107467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2618 % Double Excitation Contribution : 10.7382 % ||T1||/||T2|| : 2.8832 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 | | 0.753037 | | 2 1 | 2 2 | 26 | | 0.514684 | | 2 1 | 3 2 | 27 | | -0.202520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101254 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097661 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092403 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089800 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091530 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066404 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074552 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067169 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.188957 Printed all double excitations greater than 0.065538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3430 % Double Excitation Contribution : 9.6570 % ||T1||/||T2|| : 3.0586 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 | | -0.566047 | | 2 1 | 2 2 | 26 | | 0.720969 | | 2 1 | 4 2 | 28 | | -0.232897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068435 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075005 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072904 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074537 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.094261 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088317 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.087422 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082203 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085828 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190098 Printed all double excitations greater than 0.062151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3424 % Double Excitation Contribution : 9.6576 % ||T1||/||T2|| : 3.0585 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 | | 0.917105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.108598 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118717 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104524 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122377 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115355 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064743 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.080755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.190097 Printed all double excitations greater than 0.062153 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= 0.284439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158787 4.320818 2 0.238445 6.488415 3 0.284439 7.739979 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 -7.768954875353659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2618 % Double Excitation Contribution : 10.7382 % ||T1||/||T2|| : 2.8832 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 | | 0.753037 | | 2 1 | 2 2 | 26 | | 0.514684 | | 2 1 | 3 2 | 27 | | -0.202520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101254 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097661 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092403 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089800 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091530 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066404 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074552 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067169 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.188957 Printed all double excitations greater than 0.065538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3430 % Double Excitation Contribution : 9.6570 % ||T1||/||T2|| : 3.0586 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 | | -0.566047 | | 2 1 | 2 2 | 26 | | 0.720969 | | 2 1 | 4 2 | 28 | | -0.232897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068435 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075005 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072904 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074537 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.094261 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088317 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.087422 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082203 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085828 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190098 Printed all double excitations greater than 0.062151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3424 % Double Excitation Contribution : 9.6576 % ||T1||/||T2|| : 3.0585 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 | | 0.917105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.108598 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118717 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104524 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122377 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115355 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064743 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.080755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.190097 Printed all double excitations greater than 0.062153 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= 0.238445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158789 4.320876 2 0.238446 6.488453 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 -7.814947604365129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2619 % Double Excitation Contribution : 10.7381 % ||T1||/||T2|| : 2.8832 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 | | 0.753045 | | 2 1 | 2 2 | 26 | | 0.514674 | | 2 1 | 3 2 | 27 | | -0.202519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101255 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097662 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092404 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089801 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091531 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066405 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074551 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067168 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.188957 Printed all double excitations greater than 0.065538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3430 % Double Excitation Contribution : 9.6570 % ||T1||/||T2|| : 3.0586 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 | | -0.566037 | | 2 1 | 2 2 | 26 | | 0.720976 | | 2 1 | 4 2 | 28 | | -0.232898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068434 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075003 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072903 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074536 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.094262 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088318 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.087423 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082204 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085829 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190098 Printed all double excitations greater than 0.062152 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158793 4.320974 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 -7.894601014206806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2619 % Double Excitation Contribution : 10.7381 % ||T1||/||T2|| : 2.8832 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 | | 0.753045 | | 2 1 | 2 2 | 26 | | 0.514674 | | 2 1 | 3 2 | 27 | | -0.202519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101255 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097662 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092404 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089801 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091531 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066405 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074551 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067168 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.188957 Printed all double excitations greater than 0.065538 ******************************************************************************* -------------------------- 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= 0.270302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475857882 4.0160135867 2 0.2351975557 6.4000510526 3 0.2703138012 7.3556127007 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.905808094003476 @@ 2 2 -7.818196326535816 @@ 2 3 -7.783080081044116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9340 % Double Excitation Contribution (+/-): 0.0066 % / 2.0594 % ||T1||/||T2|| : 6.8850 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 | | 0.727429 | | 2 1 | 2 2 | 26 | | 0.558344 | | 2 1 | 3 2 | 27 | | -0.312608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041234 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6060 % Double Excitation Contribution (+/-): 0.0041 % / 2.3898 % ||T1||/||T2|| : 6.3853 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 | | -0.655776 | | 2 1 | 2 2 | 26 | | 0.662981 | | 2 1 | 3 2 | 27 | | -0.202295 | | 2 1 | 4 2 | 28 | | -0.230859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041652 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042838 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037001 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042463 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044428 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.041061 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040804 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036306 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036806 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8040 % Double Excitation Contribution (+/-): 0.0033 % / 2.1927 % ||T1||/||T2|| : 6.6736 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 | | 0.349206 | | 2 1 | 3 2 | 27 | | 0.891084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.055191 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050052 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.043685 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043022 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.048892 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029638 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= 0.270314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147586 4.016014 2 0.235198 6.400051 3 0.270314 7.355613 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 -7.783080080823845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9340 % Double Excitation Contribution (+/-): 0.0066 % / 2.0594 % ||T1||/||T2|| : 6.8850 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 | | 0.727429 | | 2 1 | 2 2 | 26 | | 0.558344 | | 2 1 | 3 2 | 27 | | -0.312608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041234 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6060 % Double Excitation Contribution (+/-): 0.0041 % / 2.3898 % ||T1||/||T2|| : 6.3853 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 | | -0.655776 | | 2 1 | 2 2 | 26 | | 0.662981 | | 2 1 | 3 2 | 27 | | -0.202295 | | 2 1 | 4 2 | 28 | | -0.230859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041652 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042838 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037001 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042463 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044428 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.041061 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040804 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036306 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036806 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8040 % Double Excitation Contribution (+/-): 0.0033 % / 2.1927 % ||T1||/||T2|| : 6.6736 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 | | 0.349206 | | 2 1 | 3 2 | 27 | | 0.891084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.055191 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050052 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.043685 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043022 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.048892 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029638 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= 0.235198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147585 4.016002 2 0.235197 6.400035 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 -7.818196926765530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9340 % Double Excitation Contribution (+/-): 0.0066 % / 2.0594 % ||T1||/||T2|| : 6.8850 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 | | 0.727431 | | 2 1 | 2 2 | 26 | | 0.558342 | | 2 1 | 3 2 | 27 | | -0.312608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041235 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6060 % Double Excitation Contribution (+/-): 0.0041 % / 2.3898 % ||T1||/||T2|| : 6.3853 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 | | -0.655774 | | 2 1 | 2 2 | 26 | | 0.662983 | | 2 1 | 3 2 | 27 | | -0.202296 | | 2 1 | 4 2 | 28 | | -0.230860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041652 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042838 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037001 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042463 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044428 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.041061 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040805 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036306 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036806 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030945 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147584 4.015974 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 -7.905809544689138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9340 % Double Excitation Contribution (+/-): 0.0066 % / 2.0594 % ||T1||/||T2|| : 6.8850 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 | | 0.727431 | | 2 1 | 2 2 | 26 | | 0.558342 | | 2 1 | 3 2 | 27 | | -0.312608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041235 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 ******************************************************************************* -------------------------- 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= 0.284425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1587871553 4.3208182902 2 0.2384448583 6.4884146512 3 0.2844390071 7.7399791065 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.894606726915248 @@ 3 2 -7.814949023941013 @@ 3 3 -7.768954875107482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2618 % Double Excitation Contribution : 10.7382 % ||T1||/||T2|| : 2.8832 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 | | 0.753037 | | 3 1 | 2 2 | 26 | | 0.514684 | | 3 1 | 3 2 | 27 | | -0.202520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101254 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097661 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092403 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089800 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091530 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066404 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074552 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067169 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.188957 Printed all double excitations greater than 0.065538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3430 % Double Excitation Contribution : 9.6570 % ||T1||/||T2|| : 3.0586 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 | | -0.566047 | | 3 1 | 2 2 | 26 | | 0.720969 | | 3 1 | 4 2 | 28 | | -0.232897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068435 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075005 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072904 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074537 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.094261 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088317 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.087422 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082203 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085828 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190098 Printed all double excitations greater than 0.062151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3424 % Double Excitation Contribution : 9.6576 % ||T1||/||T2|| : 3.0585 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 | | 0.917105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.108598 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118717 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104524 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122377 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115355 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064743 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.080755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.190097 Printed all double excitations greater than 0.062153 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= 0.284439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158787 4.320818 2 0.238445 6.488415 3 0.284439 7.739979 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 -7.768954875353673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2618 % Double Excitation Contribution : 10.7382 % ||T1||/||T2|| : 2.8832 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 | | 0.753037 | | 3 1 | 2 2 | 26 | | 0.514684 | | 3 1 | 3 2 | 27 | | -0.202520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101254 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097661 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092403 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089800 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091530 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066404 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074552 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067169 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.188957 Printed all double excitations greater than 0.065538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3430 % Double Excitation Contribution : 9.6570 % ||T1||/||T2|| : 3.0586 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 | | -0.566047 | | 3 1 | 2 2 | 26 | | 0.720969 | | 3 1 | 4 2 | 28 | | -0.232897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068435 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075005 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072904 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074537 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.094261 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088317 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.087422 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082203 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085828 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190098 Printed all double excitations greater than 0.062151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3424 % Double Excitation Contribution : 9.6576 % ||T1||/||T2|| : 3.0585 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 | | 0.917105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.108598 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118717 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104524 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122377 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115355 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064743 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.080755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.190097 Printed all double excitations greater than 0.062153 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= 0.238445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158789 4.320876 2 0.238446 6.488453 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 -7.814947604365130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2619 % Double Excitation Contribution : 10.7381 % ||T1||/||T2|| : 2.8832 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 | | 0.753045 | | 3 1 | 2 2 | 26 | | 0.514674 | | 3 1 | 3 2 | 27 | | -0.202519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101255 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097662 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092404 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089801 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091531 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066405 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074551 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067168 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.188957 Printed all double excitations greater than 0.065538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3430 % Double Excitation Contribution : 9.6570 % ||T1||/||T2|| : 3.0586 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 | | -0.566037 | | 3 1 | 2 2 | 26 | | 0.720976 | | 3 1 | 4 2 | 28 | | -0.232898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068434 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075003 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072903 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074536 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.094262 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088318 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.087423 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082204 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085829 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190098 Printed all double excitations greater than 0.062152 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158793 4.320974 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 -7.894601014206805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2619 % Double Excitation Contribution : 10.7381 % ||T1||/||T2|| : 2.8832 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 | | 0.753045 | | 3 1 | 2 2 | 26 | | 0.514674 | | 3 1 | 3 2 | 27 | | -0.202519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101255 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097662 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092404 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089801 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091531 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066405 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074551 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067168 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.188957 Printed all double excitations greater than 0.065538 ******************************************************************************* -------------------------- 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= 0.270302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475857882 4.0160135867 2 0.2351975557 6.4000510526 3 0.2703138012 7.3556127007 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.905808094003475 @@ 3 2 -7.818196326535817 @@ 3 3 -7.783080081044127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9340 % Double Excitation Contribution (+/-): 0.0066 % / 2.0594 % ||T1||/||T2|| : 6.8850 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 | | 0.727429 | | 3 1 | 2 2 | 26 | | 0.558344 | | 3 1 | 3 2 | 27 | | -0.312608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041234 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6060 % Double Excitation Contribution (+/-): 0.0041 % / 2.3898 % ||T1||/||T2|| : 6.3853 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 | | -0.655776 | | 3 1 | 2 2 | 26 | | 0.662981 | | 3 1 | 3 2 | 27 | | -0.202295 | | 3 1 | 4 2 | 28 | | -0.230859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041652 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042838 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037001 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042463 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044428 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.041061 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040804 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036306 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036806 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8040 % Double Excitation Contribution (+/-): 0.0033 % / 2.1927 % ||T1||/||T2|| : 6.6736 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 | | 0.349206 | | 3 1 | 3 2 | 27 | | 0.891084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.055191 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050052 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.043685 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043022 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.048892 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029638 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= 0.270314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147586 4.016014 2 0.235198 6.400051 3 0.270314 7.355613 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 -7.783080080823856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9340 % Double Excitation Contribution (+/-): 0.0066 % / 2.0594 % ||T1||/||T2|| : 6.8850 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 | | 0.727429 | | 3 1 | 2 2 | 26 | | 0.558344 | | 3 1 | 3 2 | 27 | | -0.312608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041234 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6060 % Double Excitation Contribution (+/-): 0.0041 % / 2.3898 % ||T1||/||T2|| : 6.3853 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 | | -0.655776 | | 3 1 | 2 2 | 26 | | 0.662981 | | 3 1 | 3 2 | 27 | | -0.202295 | | 3 1 | 4 2 | 28 | | -0.230859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041652 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042838 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037001 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042463 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044428 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.041061 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040804 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036306 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036806 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8040 % Double Excitation Contribution (+/-): 0.0033 % / 2.1927 % ||T1||/||T2|| : 6.6736 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 | | 0.349206 | | 3 1 | 3 2 | 27 | | 0.891084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.055191 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050052 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.043685 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043022 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.048892 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029638 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= 0.235198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147585 4.016002 2 0.235197 6.400035 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 -7.818196926765531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9340 % Double Excitation Contribution (+/-): 0.0066 % / 2.0594 % ||T1||/||T2|| : 6.8850 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 | | 0.727431 | | 3 1 | 2 2 | 26 | | 0.558342 | | 3 1 | 3 2 | 27 | | -0.312608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041235 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6060 % Double Excitation Contribution (+/-): 0.0041 % / 2.3898 % ||T1||/||T2|| : 6.3853 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 | | -0.655774 | | 3 1 | 2 2 | 26 | | 0.662983 | | 3 1 | 3 2 | 27 | | -0.202296 | | 3 1 | 4 2 | 28 | | -0.230860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041652 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042838 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037001 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042463 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044428 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.041061 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040805 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036306 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036806 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030945 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147584 4.015974 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 -7.905809544689137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9340 % Double Excitation Contribution (+/-): 0.0066 % / 2.0594 % ||T1||/||T2|| : 6.8850 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 | | 0.727431 | | 3 1 | 2 2 | 26 | | 0.558342 | | 3 1 | 3 2 | 27 | | -0.312608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041235 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 ******************************************************************************* -------------------------- 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= 0.553101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2830045851 7.7009464981 2 0.5290944220 14.3973916001 3 0.5524385688 15.0326181468 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.770389297114448 @@ 4 2 -7.524299460216620 @@ 4 3 -7.500955313452803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1921 % Double Excitation Contribution : 9.8079 % ||T1||/||T2|| : 3.0325 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 | | 0.940840 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.120234 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118640 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.109503 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.111149 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113661 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.068517 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065736 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.080548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189939 Printed all double excitations greater than 0.062635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.4408 % Double Excitation Contribution : 57.5592 % ||T1||/||T2|| : 0.8587 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 | | 0.327907 | | 4 1 | 3 2 | 14 | | 0.551583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.225589 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.224512 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.213672 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.224512 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.203249 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.212172 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.213672 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.212172 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.174960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9037 Printed all single excitations greater than 0.130293 Printed all double excitations greater than 0.151736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3630 % Double Excitation Contribution : 27.6370 % ||T1||/||T2|| : 1.6181 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 | | 0.846166 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.166946 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141181 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.144077 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141181 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.144077 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.119685 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.111055 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.110848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.170133 Printed all double excitations greater than 0.105142 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= 0.552439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283005 7.700947 2 0.529095 14.397399 3 0.552439 15.032621 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 -7.500955207200832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1921 % Double Excitation Contribution : 9.8079 % ||T1||/||T2|| : 3.0325 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 | | 0.940840 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.120234 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118640 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.109503 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.111149 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113661 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.068517 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065736 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.080548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189939 Printed all double excitations greater than 0.062635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.4412 % Double Excitation Contribution : 57.5588 % ||T1||/||T2|| : 0.8587 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 | | 0.327912 | | 4 1 | 3 2 | 14 | | 0.551583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.225588 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.224511 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.213671 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.224511 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.203249 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.212172 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.213671 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.212172 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.174959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9037 Printed all single excitations greater than 0.130294 Printed all double excitations greater than 0.151735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3627 % Double Excitation Contribution : 27.6373 % ||T1||/||T2|| : 1.6181 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 | | 0.846164 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.166947 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141182 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.144078 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141182 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.144078 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.119685 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.111055 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.110848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.170132 Printed all double excitations greater than 0.105142 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= 0.529095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283005 7.700961 2 0.529104 14.397658 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 -7.524289667714316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1921 % Double Excitation Contribution : 9.8079 % ||T1||/||T2|| : 3.0325 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 | | 0.940840 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.120234 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118640 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.109503 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.111149 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113661 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.068517 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065736 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.080548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189939 Printed all double excitations greater than 0.062635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.4412 % Double Excitation Contribution : 57.5588 % ||T1||/||T2|| : 0.8587 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 | | 0.327912 | | 4 1 | 3 2 | 14 | | 0.551584 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.225588 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.224511 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.213671 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.224511 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.203249 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.212172 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.213671 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.212172 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.174959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9037 Printed all single excitations greater than 0.130294 Printed all double excitations greater than 0.151735 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283010 7.701098 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.770383741051091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1972 % Double Excitation Contribution : 9.8028 % ||T1||/||T2|| : 3.0333 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 | | 0.940867 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.120169 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118601 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.109480 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.111123 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113652 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.068494 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065733 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.080546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189944 Printed all double excitations greater than 0.062619 ******************************************************************************* -------------------------- 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= 0.563054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2828603472 7.6970215859 2 0.5444888513 14.8162953318 3 0.5630484824 15.3213285839 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.770533534988481 @@ 4 2 -7.508905030867477 @@ 4 3 -7.490345399790376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5065 % Double Excitation Contribution (+/-): 0.0030 % / 2.4905 % ||T1||/||T2|| : 6.2533 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 | | 0.977666 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.061700 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060928 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.055696 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057214 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.058639 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035861 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033871 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.041788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3951 % Double Excitation Contribution (+/-): 0.0045 % / 2.6005 % ||T1||/||T2|| : 6.1146 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 | | 0.791097 | | 4 1 | 3 2 | 14 | | 0.571486 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.050630 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.048247 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.046861 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043852 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.044827 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035114 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.035636 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032755 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.032461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5490 % Double Excitation Contribution (+/-): 0.0037 % / 2.4473 % ||T1||/||T2|| : 6.3087 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 | | -0.575269 | | 4 1 | 3 2 | 14 | | 0.798529 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037166 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036252 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.034280 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.033433 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034584 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.047754 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046420 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.042331 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042452 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.043233 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.031904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.031311 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= 0.563048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282860 7.697022 2 0.544489 14.816295 3 0.563048 15.321329 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 -7.490345399903816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5065 % Double Excitation Contribution (+/-): 0.0030 % / 2.4905 % ||T1||/||T2|| : 6.2533 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 | | 0.977666 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.061700 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060928 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.055696 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057214 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.058639 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035861 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033871 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.041788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3951 % Double Excitation Contribution (+/-): 0.0045 % / 2.6005 % ||T1||/||T2|| : 6.1146 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 | | 0.791097 | | 4 1 | 3 2 | 14 | | 0.571486 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.050630 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.048247 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.046861 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043852 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.044827 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035114 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.035636 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032755 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.032461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5490 % Double Excitation Contribution (+/-): 0.0037 % / 2.4473 % ||T1||/||T2|| : 6.3087 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 | | -0.575269 | | 4 1 | 3 2 | 14 | | 0.798529 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037166 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036252 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.034280 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.033433 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034584 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.047754 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046420 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.042331 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042452 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.043233 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.031904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.031311 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= 0.544489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282860 7.697009 2 0.544488 14.816286 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 -7.508905389899405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5065 % Double Excitation Contribution (+/-): 0.0030 % / 2.4905 % ||T1||/||T2|| : 6.2533 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 | | 0.977666 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.061700 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060928 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.055696 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057214 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.058639 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035861 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033871 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.041788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3951 % Double Excitation Contribution (+/-): 0.0045 % / 2.6005 % ||T1||/||T2|| : 6.1146 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 | | 0.791097 | | 4 1 | 3 2 | 14 | | 0.571486 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.050630 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.048247 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.046861 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043852 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.044827 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035114 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.035636 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032755 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.032461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032280 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282854 7.696846 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.770539973344228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5065 % Double Excitation Contribution (+/-): 0.0030 % / 2.4905 % ||T1||/||T2|| : 6.2533 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 | | 0.977666 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.061700 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060928 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.055696 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057214 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.058639 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035861 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033871 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.041788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031582 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9835484602 Total MP2 energy: -8.0409327978 Total CC2 energy: -8.0410944886 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1315321 | 3.57917 | 28867.962 | 95.27 | | ^1A1 | 2 | 0.2193396 | 5.96853 | 48139.476 | 95.69 | | ^1A1 | 3 | 0.2341508 | 6.37157 | 51390.165 | 95.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1112540 | 3.02737 | 24417.422 | 99.46 | | ^3A1 | 2 | 0.2040847 | 5.55343 | 44791.419 | 99.24 | | ^3A1 | 3 | 0.2232378 | 6.07461 | 48995.035 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1679540 | 4.57026 | 36861.651 | 94.83 | | ^1B1 | 2 | 0.2452270 | 6.67297 | 53821.107 | 95.15 | | ^1B1 | 3 | 0.2928481 | 7.96880 | 64272.738 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1547033 | 4.20969 | 33953.454 | 99.33 | | ^3B1 | 2 | 0.2411826 | 6.56291 | 52933.458 | 98.89 | | ^3B1 | 3 | 0.2769047 | 7.53496 | 60773.546 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1679540 | 4.57026 | 36861.651 | 94.83 | | ^1B2 | 2 | 0.2452270 | 6.67297 | 53821.107 | 95.15 | | ^1B2 | 3 | 0.2928481 | 7.96880 | 64272.738 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1547033 | 4.20969 | 33953.454 | 99.33 | | ^3B2 | 2 | 0.2411826 | 6.56291 | 52933.458 | 98.89 | | ^3B2 | 3 | 0.2769047 | 7.53496 | 60773.546 | 99.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2903641 | 7.90121 | 63727.560 | 95.14 | | ^1A2 | 2 | 0.5525465 | 15.03555 | 121269.931 | 94.36 | | ^1A2 | 3 | 0.5732801 | 15.59974 | 125820.431 | 94.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2915459 | 7.93337 | 63986.936 | 99.04 | | ^3A2 | 2 | 0.5543550 | 15.08477 | 121666.869 | 99.08 | | ^3A2 | 3 | 0.5718988 | 15.56216 | 125517.272 | 99.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9095623733 2 ^1A1 -7.8217548948 3 ^1A1 -7.8069436654 1 ^3A1 -7.9298405288 2 ^3A1 -7.8370097653 3 ^3A1 -7.8178566800 1 ^1B1 -7.8731404465 2 ^1B1 -7.7958674792 3 ^1B1 -7.7482463421 1 ^3B1 -7.8863911679 2 ^3B1 -7.7999119062 3 ^3B1 -7.7641898356 1 ^1B2 -7.8731404465 2 ^1B2 -7.7958674792 3 ^1B2 -7.7482463421 1 ^3B2 -7.8863911679 2 ^3B2 -7.7999119062 3 ^3B2 -7.7641898356 1 ^1A2 -7.7507303555 2 ^1A2 -7.4885480232 3 ^1A2 -7.4678144173 1 ^3A2 -7.7495485542 2 ^3A2 -7.4867394390 3 ^3A2 -7.4691957122 Total SCF energy: -7.9835484602 Total RSTAR energy: -8.0410944886 Total CCSD energy: -8.0532701886 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1222352 | 3.32619 | 26827.524 | 89.53 | | ^1A1 | 2 | 0.2124554 | 5.78121 | 46628.571 | 91.09 | | ^1A1 | 3 | 0.2278218 | 6.19935 | 50001.097 | 91.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1075345 | 2.92616 | 23601.098 | 98.61 | | ^3A1 | 2 | 0.1999182 | 5.44005 | 43876.962 | 98.17 | | ^3A1 | 3 | 0.2184966 | 5.94559 | 47954.457 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1589194 | 4.32442 | 34878.773 | 89.41 | | ^1B1 | 2 | 0.2385020 | 6.48997 | 52345.135 | 90.46 | | ^1B1 | 3 | 0.2844250 | 7.73960 | 62424.077 | 90.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1476282 | 4.01717 | 32400.650 | 97.97 | | ^3B1 | 2 | 0.2352046 | 6.40024 | 51621.450 | 97.64 | | ^3B1 | 3 | 0.2703022 | 7.35530 | 59324.486 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1589194 | 4.32442 | 34878.773 | 89.41 | | ^1B2 | 2 | 0.2385020 | 6.48997 | 52345.135 | 90.46 | | ^1B2 | 3 | 0.2844250 | 7.73960 | 62424.077 | 90.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1476282 | 4.01717 | 32400.650 | 97.97 | | ^3B2 | 2 | 0.2352046 | 6.40024 | 51621.450 | 97.64 | | ^3B2 | 3 | 0.2703022 | 7.35530 | 59324.486 | 97.83 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2830020 | 7.70088 | 62111.755 | 90.30 | | ^1A2 | 2 | 0.5308415 | 14.44493 | 116506.238 | 47.16 | | ^1A2 | 3 | 0.5531012 | 15.05065 | 121391.676 | 72.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2828370 | 7.69639 | 62075.553 | 97.54 | | ^3A2 | 2 | 0.5445223 | 14.81721 | 119508.834 | 97.44 | | ^3A2 | 3 | 0.5630542 | 15.32148 | 123576.104 | 97.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9310349951 2 ^1A1 -7.8408147856 3 ^1A1 -7.8254484256 1 ^3A1 -7.9457356725 2 ^3A1 -7.8533520367 3 ^3A1 -7.8347736056 1 ^1B1 -7.8943508046 2 ^1B1 -7.8147682024 3 ^1B1 -7.7688451650 1 ^3B1 -7.9056419647 2 ^3B1 -7.8180655556 3 ^3B1 -7.7829679415 1 ^1B2 -7.8943508046 2 ^1B2 -7.8147682024 3 ^1B2 -7.7688451650 1 ^3B2 -7.9056419647 2 ^3B2 -7.8180655556 3 ^3B2 -7.7829679415 1 ^1A2 -7.7702682079 2 ^1A2 -7.5224287053 3 ^1A2 -7.5001690088 1 ^3A2 -7.7704331555 2 ^3A2 -7.5087478691 3 ^3A2 -7.4902160223 Total SCF energy: -7.9835484602 Total RSTAR energy: -8.0532701886 Total CC3 energy: -8.0533938822 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1219518 | 3.31848 | 26765.335 | 89.31 | | ^1A1 | 2 | 0.2124662 | 5.78150 | 46630.935 | 91.01 | | ^1A1 | 3 | 0.2277810 | 6.19824 | 49992.155 | 91.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1074994 | 2.92521 | 23593.389 | 98.59 | | ^3A1 | 2 | 0.1999560 | 5.44108 | 43885.269 | 98.15 | | ^3A1 | 3 | 0.2185070 | 5.94588 | 47956.740 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1587929 | 4.32097 | 34851.006 | 89.26 | | ^1B1 | 2 | 0.2384463 | 6.48845 | 52332.908 | 90.34 | | ^1B1 | 3 | 0.2844390 | 7.73998 | 62427.146 | 90.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1475843 | 4.01597 | 32391.018 | 97.93 | | ^3B1 | 2 | 0.2351970 | 6.40003 | 51619.765 | 97.61 | | ^3B1 | 3 | 0.2703138 | 7.35561 | 59327.021 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1587929 | 4.32097 | 34851.006 | 89.26 | | ^1B2 | 2 | 0.2384463 | 6.48845 | 52332.908 | 90.34 | | ^1B2 | 3 | 0.2844390 | 7.73998 | 62427.146 | 90.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1475843 | 4.01597 | 32391.018 | 97.93 | | ^3B2 | 2 | 0.2351970 | 6.40003 | 51619.765 | 97.61 | | ^3B2 | 3 | 0.2703138 | 7.35561 | 59327.021 | 97.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2830101 | 7.70110 | 62113.546 | 90.20 | | ^1A2 | 2 | 0.5291042 | 14.39766 | 116124.951 | 42.44 | | ^1A2 | 3 | 0.5524387 | 15.03262 | 121246.273 | 72.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2828539 | 7.69685 | 62079.257 | 97.51 | | ^3A2 | 2 | 0.5444885 | 14.81629 | 119501.410 | 97.40 | | ^3A2 | 3 | 0.5630485 | 15.32133 | 123574.857 | 97.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9314420439 2 ^1A1 -7.8409277089 3 ^1A1 -7.8256128622 1 ^3A1 -7.9458944891 2 ^3A1 -7.8534378838 3 ^3A1 -7.8348868960 1 ^1B1 -7.8946010142 2 ^1B1 -7.8149476044 3 ^1B1 -7.7689548754 1 ^3B1 -7.9058095447 2 ^3B1 -7.8181969268 3 ^3B1 -7.7830800808 1 ^1B2 -7.8946010142 2 ^1B2 -7.8149476044 3 ^1B2 -7.7689548754 1 ^3B2 -7.9058095447 2 ^3B2 -7.8181969268 3 ^3B2 -7.7830800808 1 ^1A2 -7.7703837411 2 ^1A2 -7.5242896677 3 ^1A2 -7.5009552072 1 ^3A2 -7.7705399733 2 ^3A2 -7.5089053899 3 ^3A2 -7.4903453999 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2177.207 556.922 Date and time (Linux) : Sat Jan 18 07:52:17 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 36 minutes 20 seconds Total wall time used in DALTON: 9 minutes 18 seconds Date and time (Linux) : Sat Jan 18 07:52:17 2020 Host name : nazare094.cluster