************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:26:54 2020 Host name : nazare101 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.21352677 Isotope 1 1 : 0.00000000 0.00000000 1.48647323 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 -0.2135267696 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4864732304 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.713171 0.000000 1.000000 0.000000 IC 0.713171 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 708636.94 MHz ( 23.637584 cm-1) @ Nuclear repulsion energy : 1.764705882353 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 0.84589292 2.15004521 7.17177885 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 2.36 seconds Total CPU time used in HERMIT: 2.68 seconds Total wall time used in HERMIT: 0.69 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 -2.536302 -0.541237 -0.158663 -0.067799 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare101 Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.88 seconds WALL time used in FORMSUP is 0.32 seconds @ 1 -7.78857477456 1.00D+00 -7.79D+00 2 0 0 0 Virial theorem: -V/T = 1.890517 @ MULPOP Li 0.57; H -0.57; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.82429896675 1.78D-01 -3.57D-02 2 0 0 0 Virial theorem: -V/T = 1.920846 @ MULPOP Li 0.31; H -0.31; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.82872443078 5.30D-02 -4.43D-03 2 0 0 0 Virial theorem: -V/T = 1.924394 @ MULPOP Li 0.29; H -0.29; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.82968557394 1.76D-02 -9.61D-04 2 0 0 0 Virial theorem: -V/T = 1.925445 @ MULPOP Li 0.30; H -0.30; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.82986777304 3.71D-03 -1.82D-04 2 0 0 0 Virial theorem: -V/T = 1.925779 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 6 -7.82987766497 4.96D-04 -9.89D-06 2 0 0 0 Virial theorem: -V/T = 1.925835 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 7 -7.82987781033 4.86D-05 -1.45D-07 2 0 0 0 Virial theorem: -V/T = 1.925848 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 8 -7.82987781110 5.27D-06 -7.73D-10 2 0 0 0 Virial theorem: -V/T = 1.925849 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 9 -7.82987781111 9.44D-07 -7.70D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.829877811113 9.44D-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 -2.44460563 -0.31882473 0.00169596 0.04924904 0.05997349 0.14720068 0.17203405 0.18235253 0.19341131 0.35570153 0.38985760 0.44349651 0.46400666 0.47776727 0.51065642 0.68424509 0.80218499 0.92809756 1.00482850 1.01466781 1.11905533 1.22752690 2 B1 0.03179257 0.10516477 0.17895255 0.28375044 0.45604358 0.49627495 0.50254514 0.65432200 0.98850547 1.19180988 1.25528851 1.25941082 1.36087449 1.37467477 1.67738127 1.97748963 2.72727984 3.60073422 4.28566340 5.29136096 3 B2 0.03179257 0.10516477 0.17895255 0.28375044 0.45604358 0.49627495 0.50254514 0.65432200 0.98850547 1.19180988 1.25528851 1.25941082 1.36087449 1.37467477 1.67738127 1.97748963 2.72727984 3.60073422 4.28566340 5.29136096 4 A2 0.17203405 0.46400666 0.51065642 1.00482850 1.22752690 1.25528524 1.33923599 1.98474870 3.06540877 6.36707187 8.88878101 E(LUMO) : 0.00169596 au (symmetry 1) - E(HOMO) : -0.31882473 au (symmetry 1) ------------------------------------------ gap : 0.32052069 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.335 0.429 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.829877811113 @ Nuclear repulsion: 1.764705882353 @ Electronic energy: -9.594583693466 @ Final gradient norm: 0.000000943896 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare101 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 0.9918 -0.0054 0.0091 -0.0188 0.0482 0.0220 0.0000 2 Li :s 0.0032 0.3394 0.0654 0.0137 -0.0131 0.1081 0.0000 3 Li :s 0.0002 0.0000 11.9496 -16.6222 35.8005 37.4701 0.0000 4 Li :s -0.0186 0.3716 -19.8017 36.7582 -57.3072 -70.4192 -0.0000 5 Li :s 0.0007 0.0092 2.7186 -4.1192 5.3984 4.6193 0.0000 6 Li :pz -0.0052 0.1465 -0.0443 0.0227 0.0559 0.0056 0.0000 7 Li :pz -0.0223 0.0859 0.0697 2.5249 1.4123 -5.7678 -0.0000 8 Li :pz -0.0008 0.0485 0.1770 1.3700 1.8312 -1.0957 -0.0000 9 Li :pz 0.0002 0.0021 -0.5621 -1.3292 -1.0766 0.6436 0.0000 10 Li :dxx -0.0002 -0.0029 -0.0258 -0.0259 -0.0666 -0.0386 0.4127 11 Li :dyy -0.0002 -0.0029 -0.0258 -0.0259 -0.0666 -0.0386 -0.4127 12 Li :dzz -0.0014 0.0112 -0.0381 0.1924 -0.0935 -0.4935 -0.0000 13 Li :dxx -0.0018 -0.0055 0.1711 -0.4307 0.2241 2.1035 -1.8494 14 Li :dyy -0.0018 -0.0055 0.1711 -0.4307 0.2241 2.1035 1.8494 15 Li :dzz 0.0044 0.0065 0.1680 -0.5900 0.5630 1.1591 0.0000 16 Li :dxx 0.0028 -0.0312 2.1605 -4.1115 6.3169 7.9973 0.9125 17 Li :dyy 0.0028 -0.0312 2.1605 -4.1115 6.3169 7.9973 -0.9125 18 Li :dzz 0.0022 -0.0277 2.3245 -3.7702 6.5937 9.4623 0.0000 19 Li :fxxz 0.0013 0.0053 0.0128 -0.0950 -0.0023 0.3852 0.0144 20 Li :fyyz 0.0013 0.0053 0.0128 -0.0950 -0.0023 0.3852 -0.0144 21 Li :fzzz 0.0009 0.0095 0.0024 -0.0598 -0.0090 0.1768 0.0000 22 Li :fxxz 0.0017 0.0025 0.0087 -0.2086 -0.0660 0.8146 -0.0410 23 Li :fyyz 0.0017 0.0025 0.0087 -0.2086 -0.0660 0.8146 0.0410 24 Li :fzzz 0.0017 0.0029 0.0359 -0.1510 0.0220 0.8624 0.0000 25 Li :g500 0.0004 0.0001 -0.0072 -0.0003 -0.0107 -0.0581 0.1406 26 Li :g500 0.0008 0.0002 -0.0145 -0.0006 -0.0215 -0.1162 -0.0000 27 Li :g500 0.0000 -0.0004 -0.0118 0.0311 -0.0354 -0.0886 0.1412 28 Li :g500 0.0004 0.0001 -0.0072 -0.0003 -0.0107 -0.0581 -0.1406 29 Li :g500 0.0000 -0.0004 -0.0118 0.0311 -0.0354 -0.0886 -0.1412 30 Li :g500 -0.0004 0.0003 -0.0036 0.0383 -0.0187 -0.0476 -0.0000 31 H :s 0.1114 0.8957 -0.1249 0.1220 0.1416 0.1430 -0.0000 32 H :s -0.0169 -0.0306 0.0367 0.0022 0.0627 0.1980 0.0000 33 H :s -0.0298 -0.1511 0.0057 -1.6771 -0.7420 5.2873 0.0000 34 H :s -0.0314 -0.0384 -1.1624 -2.3191 -3.7557 -6.0346 -0.0000 35 H :pz -0.0086 -0.0050 0.0138 -0.0295 0.0114 0.1556 0.0000 36 H :pz 0.0151 0.0007 -0.0497 0.1173 -0.0472 -0.6305 -0.0000 37 H :pz -0.0060 -0.0233 -0.0072 0.2716 0.0783 -0.8666 -0.0000 41 H :dxx -0.0006 0.0001 0.0057 0.0095 0.0152 0.0077 -0.0017 42 H :dyy -0.0006 0.0001 0.0057 0.0095 0.0152 0.0077 0.0017 43 H :dzz -0.0008 0.0045 0.0056 -0.0095 0.0104 0.0585 0.0000 44 H :fxxz -0.0019 -0.0015 0.0047 -0.0101 0.0042 0.0542 -0.0001 45 H :fyyz -0.0019 -0.0015 0.0047 -0.0101 0.0042 0.0542 0.0001 46 H :fzzz -0.0023 -0.0019 0.0050 -0.0101 0.0046 0.0548 0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0676 0.0481 0.0587 -0.1220 0.0113 2 Li :s -0.2672 0.1305 -0.0398 -0.3750 -0.1488 3 Li :s -48.1308 40.8211 66.5540 25.3844 36.8495 4 Li :s 87.0394 -42.3657-109.8928 -64.8507 -54.9815 5 Li :s -5.8746 2.1337 4.5389 3.6279 2.7697 6 Li :pz 0.0211 -0.0866 -0.0024 -0.0333 0.0493 7 Li :pz -0.1862 5.0621 -15.0154 0.5208 7.7964 8 Li :pz 0.7236 5.2325 2.3107 -3.2136 0.8613 9 Li :pz -0.1071 -1.3478 -0.0997 0.4839 -0.2901 10 Li :dxx -0.0624 -0.1160 0.4891 -0.1023 0.3572 11 Li :dyy -0.0624 -0.1160 0.4891 -0.1023 0.3572 12 Li :dzz 0.0379 -0.2422 -2.8992 1.8843 0.2744 13 Li :dxx 0.5662 0.2008 3.7202 -0.5654 -3.8148 14 Li :dyy 0.5662 0.2008 3.7202 -0.5654 -3.8148 15 Li :dzz -0.6014 1.2820 9.0787 -7.2136 0.5454 16 Li :dxx -10.2838 5.0106 14.4830 7.4874 7.0984 17 Li :dyy -10.2838 5.0106 14.4830 7.4874 7.0984 18 Li :dzz -8.9585 6.8758 17.1591 6.5279 5.5900 19 Li :fxxz 0.0727 -0.0136 1.1733 -0.1973 -0.4410 20 Li :fyyz 0.0727 -0.0136 1.1733 -0.1973 -0.4410 21 Li :fzzz 0.0031 -0.0765 0.4316 0.0225 -0.1750 22 Li :fxxz 0.2425 -0.1072 2.8696 -0.9533 -1.0233 23 Li :fyyz 0.2425 -0.1072 2.8696 -0.9533 -1.0233 24 Li :fzzz 0.2857 0.2320 3.1819 -1.0441 -1.0956 25 Li :g500 -0.0442 -0.0230 0.0280 -0.0265 0.1902 26 Li :g500 -0.0884 -0.0459 0.0559 -0.0530 0.3805 27 Li :g500 -0.0080 -0.0874 -0.5129 0.5021 0.1162 28 Li :g500 -0.0442 -0.0230 0.0280 -0.0265 0.1902 29 Li :g500 -0.0080 -0.0874 -0.5129 0.5021 0.1162 30 Li :g500 0.0300 -0.0505 -0.6001 0.5513 -0.0465 31 H :s -0.0434 -0.2293 -0.2173 -0.2733 0.3031 32 H :s 0.0441 0.2135 0.3792 0.1865 -0.2132 33 H :s 1.2795 -1.7579 18.5923 -5.9178 -6.7737 34 H :s -5.5165 -18.5379 -37.8601 24.8699 5.1265 35 H :pz 0.0215 0.0230 0.3037 0.0845 -0.1679 36 H :pz -0.0891 -0.0792 -1.2889 -0.2626 0.6760 37 H :pz -0.1159 0.2803 -2.8816 0.6680 0.9994 41 H :dxx 0.0021 0.0484 -0.0062 0.0441 -0.0059 42 H :dyy 0.0021 0.0484 -0.0062 0.0441 -0.0059 43 H :dzz 0.0004 0.0189 0.1252 0.0362 -0.0463 44 H :fxxz 0.0074 0.0074 0.1031 0.0324 -0.0582 45 H :fyyz 0.0074 0.0074 0.1031 0.0324 -0.0582 46 H :fzzz 0.0074 0.0089 0.1051 0.0324 -0.0599 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0184 -0.0669 0.0236 0.1097 -0.0224 0.0000 0.0375 2 Li :px -0.0297 -0.1370 0.2777 0.4415 0.7022 0.0000 0.3319 3 Li :px -0.5550 -2.1913 0.3369 -2.9007 0.1754 -0.0000 0.1654 4 Li :px 1.2730 1.3118 -0.1276 0.9816 -0.0397 0.0000 -0.0464 5 Li :dxz -0.1401 -0.0201 0.9004 -0.2808 1.7824 0.0000 -0.9816 6 Li :dxz 0.3986 -0.3741 -3.7513 -0.1243 -7.5335 -0.0000 4.6105 7 Li :dxz -0.1761 0.3185 1.7906 0.0281 1.5396 0.0000 -0.9699 8 Li :fxxx 0.0038 -0.0016 -0.0192 0.0014 0.0244 0.0830 0.0904 9 Li :fxyy 0.0038 -0.0016 -0.0192 0.0014 0.0244 -0.2489 0.0904 10 Li :fxzz -0.0326 -0.0729 0.0581 -0.2089 -0.0516 -0.0000 -0.1943 11 Li :fxxx 0.0443 0.1104 -0.0153 0.3092 -0.2217 -0.2637 -0.2400 12 Li :fxyy 0.0443 0.1104 -0.0153 0.3092 -0.2217 0.7910 -0.2400 13 Li :fxzz 0.0438 0.0964 -0.0993 0.3210 0.4914 0.0000 0.6486 14 Li :g500 -0.0330 0.0254 0.2861 -0.0051 0.6127 0.0069 -0.2959 15 Li :g500 -0.0330 0.0254 0.2861 -0.0051 0.6127 -0.0208 -0.2959 16 Li :g500 -0.0435 0.0035 0.3019 -0.0642 0.6429 0.0000 -0.3134 17 H :px 0.0011 0.0028 0.0307 -0.0032 -0.2786 0.0000 -0.3759 18 H :px -0.0020 -0.0213 -0.1014 0.0249 1.0466 -0.0000 1.4413 19 H :px 0.1455 0.2865 -0.1356 0.7947 -1.0036 0.0000 -0.6896 21 H :dxz -0.0071 -0.0167 0.0025 -0.0470 -0.0182 0.0000 -0.0232 22 H :fxxx 0.0002 0.0016 0.0115 -0.0022 -0.1011 -0.0012 -0.1410 23 H :fxyy 0.0002 0.0016 0.0115 -0.0022 -0.1011 0.0035 -0.1410 24 H :fxzz 0.0000 0.0010 0.0114 -0.0033 -0.1036 0.0000 -0.1400 Orbital 8 9 10 1 Li :px 0.3138 -0.0020 -0.0442 2 Li :px 2.7596 1.9059 -0.4039 3 Li :px 2.5141 0.1350 -0.0167 4 Li :px -0.6626 -0.0230 0.0040 5 Li :dxz 0.8534 3.6409 0.0051 6 Li :dxz -0.8264 -12.1978 0.6968 7 Li :dxz 0.0924 1.4872 -0.0576 8 Li :fxxx -0.0231 -0.0881 -0.1482 9 Li :fxyy -0.0231 -0.0881 -0.1482 10 Li :fxzz 0.5150 0.1309 0.3903 11 Li :fxxx -0.7267 -0.1889 0.1102 12 Li :fxyy -0.7267 -0.1889 0.1102 13 Li :fxzz -0.7785 -0.1052 -0.2879 14 Li :g500 0.0752 1.1452 -0.3440 15 Li :g500 0.0752 1.1452 -0.3440 16 Li :g500 0.2313 1.2802 0.1579 17 H :px 0.0321 -0.0814 1.0034 18 H :px -0.0868 0.3768 -3.7637 19 H :px -1.9040 -1.4590 1.4141 20 H :dxz -0.0144 0.0030 0.0128 21 H :dxz 0.0987 -0.0207 -0.0556 22 H :fxxx 0.0108 -0.0303 0.3673 23 H :fxyy 0.0108 -0.0303 0.3673 24 H :fxzz 0.0136 -0.0285 0.3700 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0184 -0.0669 0.0236 0.1097 -0.0224 0.0000 0.0375 2 Li :py -0.0297 -0.1370 0.2777 0.4415 0.7022 0.0000 0.3319 3 Li :py -0.5550 -2.1913 0.3369 -2.9007 0.1754 -0.0000 0.1654 4 Li :py 1.2730 1.3118 -0.1276 0.9816 -0.0397 0.0000 -0.0464 5 Li :dyz -0.1401 -0.0201 0.9004 -0.2808 1.7824 0.0000 -0.9816 6 Li :dyz 0.3986 -0.3741 -3.7513 -0.1243 -7.5335 -0.0000 4.6105 7 Li :dyz -0.1761 0.3185 1.7906 0.0281 1.5396 0.0000 -0.9699 8 Li :fxxy 0.0038 -0.0016 -0.0192 0.0014 0.0244 -0.2489 0.0904 9 Li :fyyy 0.0038 -0.0016 -0.0192 0.0014 0.0244 0.0830 0.0904 10 Li :fyzz -0.0326 -0.0729 0.0581 -0.2089 -0.0516 0.0000 -0.1943 11 Li :fxxy 0.0443 0.1104 -0.0153 0.3092 -0.2217 0.7910 -0.2400 12 Li :fyyy 0.0443 0.1104 -0.0153 0.3092 -0.2217 -0.2637 -0.2400 13 Li :fyzz 0.0438 0.0964 -0.0993 0.3210 0.4914 -0.0000 0.6486 14 Li :g500 -0.0330 0.0254 0.2861 -0.0051 0.6127 -0.0208 -0.2959 15 Li :g500 -0.0330 0.0254 0.2861 -0.0051 0.6127 0.0069 -0.2959 16 Li :g500 -0.0435 0.0035 0.3019 -0.0642 0.6429 0.0000 -0.3134 17 H :py 0.0011 0.0028 0.0307 -0.0032 -0.2786 -0.0000 -0.3759 18 H :py -0.0020 -0.0213 -0.1014 0.0249 1.0466 0.0000 1.4413 19 H :py 0.1455 0.2865 -0.1356 0.7947 -1.0036 -0.0000 -0.6896 21 H :dyz -0.0071 -0.0167 0.0025 -0.0470 -0.0182 0.0000 -0.0232 22 H :fxxy 0.0002 0.0016 0.0115 -0.0022 -0.1011 0.0035 -0.1410 23 H :fyyy 0.0002 0.0016 0.0115 -0.0022 -0.1011 -0.0012 -0.1410 24 H :fyzz 0.0000 0.0010 0.0114 -0.0033 -0.1036 -0.0000 -0.1400 Orbital 8 9 10 1 Li :py 0.3138 -0.0020 -0.0442 2 Li :py 2.7596 1.9059 -0.4039 3 Li :py 2.5141 0.1350 -0.0167 4 Li :py -0.6626 -0.0230 0.0040 5 Li :dyz 0.8534 3.6409 0.0051 6 Li :dyz -0.8264 -12.1978 0.6968 7 Li :dyz 0.0924 1.4872 -0.0576 8 Li :fxxy -0.0231 -0.0881 -0.1482 9 Li :fyyy -0.0231 -0.0881 -0.1482 10 Li :fyzz 0.5150 0.1309 0.3903 11 Li :fxxy -0.7267 -0.1889 0.1102 12 Li :fyyy -0.7267 -0.1889 0.1102 13 Li :fyzz -0.7785 -0.1052 -0.2879 14 Li :g500 0.0752 1.1452 -0.3440 15 Li :g500 0.0752 1.1452 -0.3440 16 Li :g500 0.2313 1.2802 0.1579 17 H :py 0.0321 -0.0814 1.0034 18 H :py -0.0868 0.3768 -3.7637 19 H :py -1.9040 -1.4590 1.4141 20 H :dyz -0.0144 0.0030 0.0128 21 H :dyz 0.0987 -0.0207 -0.0556 22 H :fxxy 0.0108 -0.0303 0.3673 23 H :fyyy 0.0108 -0.0303 0.3673 24 H :fyzz 0.0136 -0.0285 0.3700 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8255 -1.6283 -0.9507 3.0726 0.0926 -0.0000 0.3300 2 Li :dxy 3.6987 7.6127 4.2743 -11.4882 0.1839 -0.0000 -0.7632 3 Li :dxy -1.8250 -1.6054 -0.8384 1.4350 -0.0186 -0.0000 0.0845 4 Li :fxyz -0.0289 0.2203 -0.4324 -0.1594 0.1355 -0.0000 1.7196 5 Li :fxyz 0.0820 -0.6752 1.1398 0.0868 0.0156 0.0000 -1.0607 6 Li :g500 -0.2812 -0.5793 -0.3106 1.0755 -0.1382 0.2887 0.0636 7 Li :g500 -0.2812 -0.5793 -0.3106 1.0755 -0.1382 -0.2887 0.0636 8 Li :g500 -0.2824 -0.5500 -0.3724 1.0711 0.6870 0.0000 0.1161 9 H :dxy -0.0009 0.0052 -0.0102 0.0001 0.0365 -0.0000 0.0289 10 H :dxy 0.0034 -0.0394 0.0795 0.0189 -0.2583 -0.0000 -0.1990 11 H :fxyz 0.0003 0.0049 -0.0073 -0.0066 0.0013 0.0000 0.0159 Orbital 8 9 10 1 Li :dxy -0.8052 0.7564 0.0727 2 Li :dxy 9.9185 0.2421 1.5603 3 Li :dxy -0.9568 -0.0152 -0.1439 4 Li :fxyz 0.0041 1.0785 0.1854 5 Li :fxyz -0.0036 -0.4072 -0.1280 6 Li :g500 -1.0962 -0.0917 -0.1776 7 Li :g500 -1.0962 -0.0917 -0.1776 8 Li :g500 -1.0992 0.2807 -0.2072 9 H :dxy 0.0012 0.1648 -0.0886 10 H :dxy -0.0206 -1.7301 -0.1043 11 H :fxyz 0.0150 0.0113 1.0374 Total CPU time used in SIRIUS : 1.43 seconds Total wall time used in SIRIUS : 0.45 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare101 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4446 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -7.8607421275196856 Iter. 1: Coupled cluster CC2 energy : -7.8607400306001711 Iter. 2: Coupled cluster CC2 energy : -7.8607982117307174 Iter. 3: Coupled cluster CC2 energy : -7.8608001025581364 Iter. 4: Coupled cluster CC2 energy : -7.8607991081746995 Iter. 5: Coupled cluster CC2 energy : -7.8607994388211155 Iter. 6: Coupled cluster CC2 energy : -7.8607994715093827 Iter. 7: Coupled cluster CC2 energy : -7.8607994618511530 CC2 energy converged to within 0.10D-07 is -7.860799461851 Final 2-norm of the CC vector function: 1.61790661D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8298778111 Total MP2 energy: -7.8607421275 Total CC2 energy: -7.8607994619 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1474088185 4.0111979973 2 0.2386284015 6.4934091170 3 0.2536275499 6.9015567077 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.713390643308800 @@ 1 2 -7.622171060337149 @@ 1 3 -7.607171911909390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5275 % Double Excitation Contribution : 3.4725 % ||T1||/||T2|| : 5.2723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.805194 | | 1 1 | 3 1 | 3 | | -0.507620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058655 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.040197 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.078192 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.061565 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.058128 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.047380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.037270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5165 % Double Excitation Contribution : 4.4835 % ||T1||/||T2|| : 4.6156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.218434 | | 1 1 | 2 1 | 2 | | 0.873233 | | 1 1 | 3 1 | 3 | | -0.243383 | | 1 1 | 6 1 | 6 | | -0.224562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082973 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061685 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.083714 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.078930 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.065357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9110 % Double Excitation Contribution : 4.0890 % ||T1||/||T2|| : 4.8431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.509542 | | 1 1 | 2 1 | 2 | | 0.344565 | | 1 1 | 3 1 | 3 | | 0.706344 | | 1 1 | 7 1 | 7 | | -0.234113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052205 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.054655 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.045498 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.065045 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.043565 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.061694 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.064740 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.046382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195868 Printed all double excitations greater than 0.040443 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1279616782 3.4820143904 2 0.2216350620 6.0309968251 3 0.2493794441 6.7859598677 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.732837783625165 @@ 1 2 -7.639164399900096 @@ 1 3 -7.611420017744447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5221 % Double Excitation Contribution (+/-): 0.0000 % / 0.4779 % ||T1||/||T2|| : 14.4303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.762056 | | 1 1 | 3 1 | 3 | | -0.525680 | | 1 1 | 7 1 | 7 | | 0.248753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016846 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026305 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021026 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.021956 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.017032 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.015997 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2341 % Double Excitation Contribution (+/-): 0.0000 % / 0.7659 % ||T1||/||T2|| : 11.3828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.831632 | | 1 1 | 4 1 | 4 | | 0.317007 | | 1 1 | 6 1 | 6 | | -0.242025 | | 1 1 | 7 1 | 7 | | -0.257995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035840 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017757 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025232 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027790 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.028897 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.029593 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.019044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8451 % Double Excitation Contribution (+/-): 0.0000 % / 1.1549 % ||T1||/||T2|| : 9.2514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.608531 | | 1 1 | 3 1 | 3 | | 0.706923 | | 1 1 | 6 1 | 6 | | 0.213557 | | 1 1 | 7 1 | 7 | | -0.228350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.050453 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032647 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035601 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.025366 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025219 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.030289 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.022279 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021493 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1873884305 5.0990985778 2 0.2673113814 7.2739127028 3 0.3162827201 8.6064906163 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.673411031387864 @@ 2 2 -7.593488080458900 @@ 2 3 -7.544516741727072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6659 % Double Excitation Contribution : 4.3341 % ||T1||/||T2|| : 4.6982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.729139 | | 2 1 | 2 1 | 2 | | -0.596248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061741 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045993 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.047743 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066408 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.057426 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.049424 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048235 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.195618 Printed all double excitations greater than 0.041637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4867 % Double Excitation Contribution : 4.5133 % ||T1||/||T2|| : 4.5997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.639638 | | 2 1 | 2 1 | 2 | | 0.679516 | | 2 1 | 4 1 | 4 | | -0.276887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059919 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056781 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065703 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.059136 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.051693 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049717 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.046968 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054637 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.053556 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.044297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7629 % Double Excitation Contribution : 4.2371 % ||T1||/||T2|| : 4.7541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.950420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061592 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.061083 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.048654 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.079980 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.082734 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.067327 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.047728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041168 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1627388021 4.4283480692 2 0.2585882095 7.0365431211 3 0.3076975506 8.3728762712 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.698060659772094 @@ 2 2 -7.602211252343577 @@ 2 3 -7.553101911202259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4921 % Double Excitation Contribution (+/-): 0.0000 % / 0.5079 % ||T1||/||T2|| : 13.9958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.611679 | | 2 1 | 2 1 | 2 | | 0.648200 | | 2 1 | 3 1 | 3 | | -0.292745 | | 2 1 | 4 1 | 4 | | -0.298061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017639 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015567 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021305 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.020545 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018538 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016783 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016192 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.015064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9008 % Double Excitation Contribution (+/-): 0.0000 % / 1.0992 % ||T1||/||T2|| : 9.4857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.776889 | | 2 1 | 2 1 | 2 | | 0.501450 | | 2 1 | 4 1 | 4 | | -0.293846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033790 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028129 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028097 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038410 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037057 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1226 % Double Excitation Contribution (+/-): 0.0000 % / 0.8774 % ||T1||/||T2|| : 10.6289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.385177 | | 2 1 | 3 1 | 3 | | 0.895581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.020129 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031241 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.022380 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.025099 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.032603 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029641 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.029923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018734 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1873884305 5.0990985778 2 0.2673113814 7.2739127028 3 0.3162827201 8.6064906163 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.673411031387857 @@ 3 2 -7.593488080458893 @@ 3 3 -7.544516741727095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6659 % Double Excitation Contribution : 4.3341 % ||T1||/||T2|| : 4.6982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.729139 | | 3 1 | 2 1 | 2 | | -0.596248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061741 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045993 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.047743 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066408 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.057426 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.049424 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048235 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.195618 Printed all double excitations greater than 0.041637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4867 % Double Excitation Contribution : 4.5133 % ||T1||/||T2|| : 4.5997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.639638 | | 3 1 | 2 1 | 2 | | 0.679516 | | 3 1 | 4 1 | 4 | | -0.276887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059919 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056781 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.065703 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.059136 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.051693 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049717 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.046968 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054637 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.053556 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.044297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7629 % Double Excitation Contribution : 4.2371 % ||T1||/||T2|| : 4.7541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.950420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061592 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.061083 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.048654 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.079980 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.082734 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.067327 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.047728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041168 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1627388021 4.4283480692 2 0.2585882095 7.0365431211 3 0.3076975506 8.3728762712 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.698060659772091 @@ 3 2 -7.602211252343575 @@ 3 3 -7.553101911202277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4921 % Double Excitation Contribution (+/-): 0.0000 % / 0.5079 % ||T1||/||T2|| : 13.9958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.611679 | | 3 1 | 2 1 | 2 | | 0.648200 | | 3 1 | 3 1 | 3 | | -0.292745 | | 3 1 | 4 1 | 4 | | -0.298061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017639 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015567 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021305 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.020545 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018538 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016783 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016192 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.015064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9008 % Double Excitation Contribution (+/-): 0.0000 % / 1.0992 % ||T1||/||T2|| : 9.4857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.776889 | | 3 1 | 2 1 | 2 | | 0.501450 | | 3 1 | 4 1 | 4 | | -0.293846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033790 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028129 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028097 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038410 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037057 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1226 % Double Excitation Contribution (+/-): 0.0000 % / 0.8774 % ||T1||/||T2|| : 10.6289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.385177 | | 3 1 | 3 1 | 3 | | 0.895581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.020129 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031241 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.022380 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.025099 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.032603 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029641 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.029923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018734 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3122523103 8.4968175868 2 0.5703950053 15.5212376418 3 0.5934699623 16.1491391618 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.548547151522715 @@ 4 2 -7.290404456509856 @@ 4 3 -7.267329499530394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5063 % Double Excitation Contribution : 4.4937 % ||T1||/||T2|| : 4.6102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.965723 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.075587 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.059251 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.059171 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.087113 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.074171 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.065730 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.042851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1277 % Double Excitation Contribution : 4.8723 % ||T1||/||T2|| : 4.4186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.803129 | | 4 1 | 3 1 | 3 | | 0.525384 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.045871 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.056735 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.048078 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.061903 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.056300 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.047238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195067 Printed all double excitations greater than 0.044147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6886 % Double Excitation Contribution : 4.3114 % ||T1||/||T2|| : 4.7111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.544086 | | 4 1 | 3 1 | 3 | | 0.808709 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.043182 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.043517 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.046609 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.059299 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.058829 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.050862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041528 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3131438118 8.5210765770 2 0.5698844613 15.5073450311 3 0.5926867502 16.1278268745 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.547655650010725 @@ 4 2 -7.290915000572658 @@ 4 3 -7.268112711699800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0897 % Double Excitation Contribution (+/-): 0.0000 % / 0.9103 % ||T1||/||T2|| : 10.4330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.982595 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033580 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.027673 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.026993 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.038423 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.036964 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.032283 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.021473 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.020214 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.019465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2008 % Double Excitation Contribution (+/-): 0.0000 % / 0.7992 % ||T1||/||T2|| : 11.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.762622 | | 4 1 | 3 1 | 3 | | -0.613765 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.024238 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.018812 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.019399 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.027916 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024548 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.021691 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.018967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1930 % Double Excitation Contribution (+/-): 0.0000 % / 0.8070 % ||T1||/||T2|| : 11.0866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.625698 | | 4 1 | 3 1 | 3 | | 0.770527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.021608 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.025049 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.022263 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.019625 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.022363 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.018434 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.024868 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.024148 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.022897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017967 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.8607994618511530 Iter. 1: Coupled cluster CCSD energy : -7.8659287905510187 Iter. 2: Coupled cluster CCSD energy : -7.8688581362644658 Iter. 3: Coupled cluster CCSD energy : -7.8689405970822266 Iter. 4: Coupled cluster CCSD energy : -7.8689869699283932 Iter. 5: Coupled cluster CCSD energy : -7.8689967567951484 Iter. 6: Coupled cluster CCSD energy : -7.8689963320849401 Iter. 7: Coupled cluster CCSD energy : -7.8689971275211690 Iter. 8: Coupled cluster CCSD energy : -7.8689984160786137 Iter. 9: Coupled cluster CCSD energy : -7.8689982995982417 Iter. 10: Coupled cluster CCSD energy : -7.8689982559667451 Iter. 11: Coupled cluster CCSD energy : -7.8689982432570122 Iter. 12: Coupled cluster CCSD energy : -7.8689982564110839 Iter. 13: Coupled cluster CCSD energy : -7.8689982626685708 CCSD energy converged to within 0.10D-07 is -7.868998262669 Final 2-norm of the CC vector function: 1.99035664D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8298778111 Total RSTAR energy: -7.8607994619 Total CCSD energy: -7.8689982627 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1383891781 3.7657610966 2 0.2308024601 6.2804544180 3 0.2475850088 6.7371307980 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.730609084538131 @@ 1 2 -7.638195802581540 @@ 1 3 -7.621413253909846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3382 % Double Excitation Contribution : 8.6618 % ||T1||/||T2|| : 3.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.779492 | | 1 1 | 3 1 | 3 | | -0.498236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076448 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115984 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085686 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102649 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.071884 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.068626 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.060534 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191142 Printed all double excitations greater than 0.058862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8706 % Double Excitation Contribution : 9.1294 % ||T1||/||T2|| : 3.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.863649 | | 1 1 | 3 1 | 3 | | -0.203581 | | 1 1 | 6 1 | 6 | | -0.224800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101342 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.065950 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.064115 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106937 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.119695 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.097730 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061234 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.075443 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190652 Printed all double excitations greater than 0.060430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0190 % Double Excitation Contribution : 7.9810 % ||T1||/||T2|| : 3.3956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.522917 | | 1 1 | 2 1 | 2 | | 0.285259 | | 1 1 | 3 1 | 3 | | 0.694546 | | 1 1 | 7 1 | 7 | | -0.231085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.058760 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.061695 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.075902 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.061566 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.076218 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.103211 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068123 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.059449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.191853 Printed all double excitations greater than 0.056501 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1252047278 3.4069939531 2 0.2165257329 5.8919649103 3 0.2438449377 6.6353582879 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.743793534867613 @@ 1 2 -7.652472529731432 @@ 1 3 -7.625153324951382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.0000 % / 1.1964 % ||T1||/||T2|| : 9.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.769065 | | 1 1 | 3 1 | 3 | | -0.525880 | | 1 1 | 7 1 | 7 | | 0.232054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023134 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035827 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.034663 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034799 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026549 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024468 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.027960 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2073 % Double Excitation Contribution (+/-): 0.0000 % / 1.7927 % ||T1||/||T2|| : 7.4014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.843187 | | 1 1 | 4 1 | 4 | | 0.308850 | | 1 1 | 6 1 | 6 | | -0.244652 | | 1 1 | 7 1 | 7 | | -0.251205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046395 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040963 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034657 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.045828 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.041645 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030049 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034591 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028085 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7761 % Double Excitation Contribution (+/-): 0.0000 % / 2.2239 % ||T1||/||T2|| : 6.6308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.603377 | | 1 1 | 3 1 | 3 | | 0.704607 | | 1 1 | 6 1 | 6 | | 0.206414 | | 1 1 | 7 1 | 7 | | -0.243530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.063247 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035864 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052440 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035445 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036866 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.032479 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029825 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1782178796 4.8495551940 2 0.2607206126 7.0945687610 3 0.3071241495 8.3572732335 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.690780383101185 @@ 2 2 -7.608277650064236 @@ 2 3 -7.561874113119087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6196 % Double Excitation Contribution : 9.3804 % ||T1||/||T2|| : 3.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.698788 | | 2 1 | 2 1 | 2 | | -0.588059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2431 % Double Excitation Contribution : 8.7569 % ||T1||/||T2|| : 3.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.640518 | | 2 1 | 2 1 | 2 | | 0.648988 | | 2 1 | 4 1 | 4 | | -0.271082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191043 Printed all double excitations greater than 0.059184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8525 % Double Excitation Contribution : 9.1475 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.090093 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.073933 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081848 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.104164 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126425 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.101486 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068659 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.084766 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064870 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060490 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1577388636 4.2922928213 2 0.2530878309 6.8868702055 3 0.2996459241 8.1537803668 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.711259399102444 @@ 2 2 -7.615910431768614 @@ 2 3 -7.569352338597692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.0000 % / 1.5711 % ||T1||/||T2|| : 7.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.618017 | | 2 1 | 2 1 | 2 | | 0.644172 | | 2 1 | 3 1 | 3 | | -0.285949 | | 2 1 | 4 1 | 4 | | -0.287360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8287 % Double Excitation Contribution (+/-): 0.0000 % / 2.1713 % ||T1||/||T2|| : 6.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.761666 | | 2 1 | 2 1 | 2 | | 0.514214 | | 2 1 | 4 1 | 4 | | -0.299025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8297 % Double Excitation Contribution (+/-): 0.0000 % / 2.1703 % ||T1||/||T2|| : 6.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.361790 | | 2 1 | 3 1 | 3 | | 0.897803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.046246 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.030380 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.041576 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.045636 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.053102 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.046089 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032678 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034711 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029464 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1782178796 4.8495551940 2 0.2607206126 7.0945687610 3 0.3071241495 8.3572732335 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.690780383101184 @@ 3 2 -7.608277650064236 @@ 3 3 -7.561874113119095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6196 % Double Excitation Contribution : 9.3804 % ||T1||/||T2|| : 3.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.698788 | | 3 1 | 2 1 | 2 | | -0.588059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2431 % Double Excitation Contribution : 8.7569 % ||T1||/||T2|| : 3.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.640518 | | 3 1 | 2 1 | 2 | | 0.648988 | | 3 1 | 4 1 | 4 | | -0.271082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191043 Printed all double excitations greater than 0.059184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8525 % Double Excitation Contribution : 9.1475 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.090093 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.073933 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081848 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.104164 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126425 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.101486 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068659 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.084766 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064870 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060490 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1577388636 4.2922928213 2 0.2530878309 6.8868702055 3 0.2996459241 8.1537803668 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.711259399102443 @@ 3 2 -7.615910431768614 @@ 3 3 -7.569352338597694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.0000 % / 1.5711 % ||T1||/||T2|| : 7.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.618017 | | 3 1 | 2 1 | 2 | | 0.644172 | | 3 1 | 3 1 | 3 | | -0.285949 | | 3 1 | 4 1 | 4 | | -0.287360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8287 % Double Excitation Contribution (+/-): 0.0000 % / 2.1713 % ||T1||/||T2|| : 6.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.761666 | | 3 1 | 2 1 | 2 | | 0.514214 | | 3 1 | 4 1 | 4 | | -0.299025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8297 % Double Excitation Contribution (+/-): 0.0000 % / 2.1703 % ||T1||/||T2|| : 6.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.361790 | | 3 1 | 3 1 | 3 | | 0.897803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.046246 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.030380 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.041576 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.045636 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.053102 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.046089 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032678 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034711 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029464 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3042990546 8.2803984895 2 0.5431953438 14.7810972015 3 0.5788995220 15.7526573132 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.564699208067881 @@ 4 2 -7.325802918858642 @@ 4 3 -7.290098740628589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9228 % Double Excitation Contribution : 9.0772 % ||T1||/||T2|| : 3.1649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.941467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.095661 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.070173 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086061 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.103965 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119312 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.098048 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073958 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.077538 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.072540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.190707 Printed all double excitations greater than 0.060257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0401 % Double Excitation Contribution : 44.9599 % ||T1||/||T2|| : 1.1064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.468961 | | 4 1 | 3 1 | 3 | | 0.548367 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170453 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.170453 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.246268 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.160903 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.163543 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.160903 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.163543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8629 Printed all single excitations greater than 0.148378 Printed all double excitations greater than 0.134104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5061 % Double Excitation Contribution : 19.4939 % ||T1||/||T2|| : 2.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.822117 | | 4 1 | 3 1 | 3 | | 0.353364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104048 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.104048 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.113343 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.091689 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.091689 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.093714 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.096903 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.106823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.179450 Printed all double excitations greater than 0.088304 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3042443830 8.2789107990 2 0.5612820607 15.2732618039 3 0.5827223312 15.8566812407 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.564753879686473 @@ 4 2 -7.307716201968756 @@ 4 3 -7.286275931515148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7345 % Double Excitation Contribution (+/-): 0.0000 % / 2.2655 % ||T1||/||T2|| : 6.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048943 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035900 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044201 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052839 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061557 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.050543 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038276 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039924 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031123 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8627 % Double Excitation Contribution (+/-): 0.0000 % / 2.1373 % ||T1||/||T2|| : 6.7667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.760451 | | 4 1 | 3 1 | 3 | | -0.605343 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.037321 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033450 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.040169 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.044682 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035862 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030088 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030282 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7039 % Double Excitation Contribution (+/-): 0.0000 % / 2.2961 % ||T1||/||T2|| : 6.5232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.616500 | | 4 1 | 3 1 | 3 | | 0.767987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030710 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033906 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.037583 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031009 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.037576 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.033803 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.039407 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.046996 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.039012 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030306 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.8689982626685708 Iter. 1: Coupled cluster CC3 energy : -7.8689982611704119 CC3 energy converged to within 0.10D-07 is -7.868998261170 Final 2-norm of the CC vector function: 8.57290242D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8298778111 Total RSTAR energy: -7.8689982627 Total CC3 energy: -7.8689982612 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.247585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1383891806 3.7657611627 2 0.2308024604 6.2804544253 3 0.2475850101 6.7371308349 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.730609080612879 @@ 1 2 -7.638195800814796 @@ 1 3 -7.621413251054717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3382 % Double Excitation Contribution : 8.6618 % ||T1||/||T2|| : 3.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.779492 | | 1 1 | 3 1 | 3 | | -0.498236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076448 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115984 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085686 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102649 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.071884 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.068626 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.060534 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191142 Printed all double excitations greater than 0.058862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8706 % Double Excitation Contribution : 9.1294 % ||T1||/||T2|| : 3.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.863649 | | 1 1 | 3 1 | 3 | | -0.203581 | | 1 1 | 6 1 | 6 | | -0.224800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101342 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.065950 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.064115 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106937 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.119695 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.097730 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061234 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.075443 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190652 Printed all double excitations greater than 0.060430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0190 % Double Excitation Contribution : 7.9810 % ||T1||/||T2|| : 3.3956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.522917 | | 1 1 | 2 1 | 2 | | 0.285259 | | 1 1 | 3 1 | 3 | | 0.694546 | | 1 1 | 7 1 | 7 | | -0.231085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.058760 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.061695 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.075902 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.061566 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.076218 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.103211 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068123 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.059449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.191853 Printed all double excitations greater than 0.056501 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= 0.247585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138389 3.765761 2 0.230802 6.280454 3 0.247585 6.737131 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 -7.621413251054933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3382 % Double Excitation Contribution : 8.6618 % ||T1||/||T2|| : 3.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.779492 | | 1 1 | 3 1 | 3 | | -0.498236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076448 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115984 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085686 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102649 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.071884 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.068626 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.060534 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191142 Printed all double excitations greater than 0.058862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8706 % Double Excitation Contribution : 9.1294 % ||T1||/||T2|| : 3.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.863649 | | 1 1 | 3 1 | 3 | | -0.203581 | | 1 1 | 6 1 | 6 | | -0.224800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101342 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.065950 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.064115 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106937 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.119695 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.097730 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061234 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.075443 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190652 Printed all double excitations greater than 0.060430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0190 % Double Excitation Contribution : 7.9810 % ||T1||/||T2|| : 3.3956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.522917 | | 1 1 | 2 1 | 2 | | 0.285259 | | 1 1 | 3 1 | 3 | | 0.694546 | | 1 1 | 7 1 | 7 | | -0.231085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.058760 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.061695 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.075902 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.061566 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.076218 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.103211 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.068123 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.059449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.191853 Printed all double excitations greater than 0.056501 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= 0.230802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138389 3.765761 2 0.230802 6.280454 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 -7.638195800814969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3382 % Double Excitation Contribution : 8.6618 % ||T1||/||T2|| : 3.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.779492 | | 1 1 | 3 1 | 3 | | -0.498236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076448 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115984 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085686 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102649 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.071884 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.068626 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.060534 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191142 Printed all double excitations greater than 0.058862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8706 % Double Excitation Contribution : 9.1294 % ||T1||/||T2|| : 3.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.863649 | | 1 1 | 3 1 | 3 | | -0.203581 | | 1 1 | 6 1 | 6 | | -0.224800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101342 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.065950 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.064115 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106937 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.119695 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.097730 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061234 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.075443 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.063703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190652 Printed all double excitations greater than 0.060430 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138389 3.765761 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.730609080612867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3382 % Double Excitation Contribution : 8.6618 % ||T1||/||T2|| : 3.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.779492 | | 1 1 | 3 1 | 3 | | -0.498236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076448 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.115984 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085686 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102649 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.071884 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.068626 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.060534 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191142 Printed all double excitations greater than 0.058862 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.243845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1252047256 3.4069938919 2 0.2165257346 5.8919649557 3 0.2438449399 6.6353583465 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.743793535617445 @@ 1 2 -7.652472526565167 @@ 1 3 -7.625153321297612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.0000 % / 1.1964 % ||T1||/||T2|| : 9.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.769065 | | 1 1 | 3 1 | 3 | | -0.525880 | | 1 1 | 7 1 | 7 | | 0.232054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023134 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035827 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.034663 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034799 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026549 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024468 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.027960 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2073 % Double Excitation Contribution (+/-): 0.0000 % / 1.7927 % ||T1||/||T2|| : 7.4014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.843187 | | 1 1 | 4 1 | 4 | | 0.308850 | | 1 1 | 6 1 | 6 | | -0.244652 | | 1 1 | 7 1 | 7 | | -0.251205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046395 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040963 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034657 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.045828 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.041645 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030049 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034591 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028085 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7761 % Double Excitation Contribution (+/-): 0.0000 % / 2.2239 % ||T1||/||T2|| : 6.6308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.603377 | | 1 1 | 3 1 | 3 | | 0.704607 | | 1 1 | 6 1 | 6 | | 0.206414 | | 1 1 | 7 1 | 7 | | -0.243530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.063247 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035864 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052440 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035445 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036866 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.032479 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029825 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= 0.243845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125205 3.406994 2 0.216526 5.891965 3 0.243845 6.635358 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 -7.625153321297637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.0000 % / 1.1964 % ||T1||/||T2|| : 9.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.769065 | | 1 1 | 3 1 | 3 | | -0.525880 | | 1 1 | 7 1 | 7 | | 0.232054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023134 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035827 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.034663 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034799 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026549 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024468 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.027960 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2073 % Double Excitation Contribution (+/-): 0.0000 % / 1.7927 % ||T1||/||T2|| : 7.4014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.843187 | | 1 1 | 4 1 | 4 | | 0.308850 | | 1 1 | 6 1 | 6 | | -0.244652 | | 1 1 | 7 1 | 7 | | -0.251205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046395 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040963 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034657 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.045828 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.041645 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030049 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034591 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028085 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7761 % Double Excitation Contribution (+/-): 0.0000 % / 2.2239 % ||T1||/||T2|| : 6.6308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.603377 | | 1 1 | 3 1 | 3 | | 0.704607 | | 1 1 | 6 1 | 6 | | 0.206414 | | 1 1 | 7 1 | 7 | | -0.243530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.063247 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035864 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052440 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035445 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036866 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.032479 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.034339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029825 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= 0.216526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125205 3.406994 2 0.216526 5.891965 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 -7.652472526565153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.0000 % / 1.1964 % ||T1||/||T2|| : 9.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.769065 | | 1 1 | 3 1 | 3 | | -0.525880 | | 1 1 | 7 1 | 7 | | 0.232054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023134 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035827 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.034663 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034799 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026549 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024468 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.027960 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2073 % Double Excitation Contribution (+/-): 0.0000 % / 1.7927 % ||T1||/||T2|| : 7.4014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.843187 | | 1 1 | 4 1 | 4 | | 0.308850 | | 1 1 | 6 1 | 6 | | -0.244652 | | 1 1 | 7 1 | 7 | | -0.251205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046395 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040963 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034657 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.045828 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.041645 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030049 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.034591 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028085 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.030740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026778 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125205 3.406994 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.743793535617445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.0000 % / 1.1964 % ||T1||/||T2|| : 9.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.769065 | | 1 1 | 3 1 | 3 | | -0.525880 | | 1 1 | 7 1 | 7 | | 0.232054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023134 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035827 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.034663 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034799 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026549 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.024468 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.027960 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.022598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.307124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1782178793 4.8495551863 2 0.2607206122 7.0945687508 3 0.3071241491 8.3572732217 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.690780381886081 @@ 2 2 -7.608277648943040 @@ 2 3 -7.561874112057173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6196 % Double Excitation Contribution : 9.3804 % ||T1||/||T2|| : 3.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.698788 | | 2 1 | 2 1 | 2 | | -0.588059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2431 % Double Excitation Contribution : 8.7569 % ||T1||/||T2|| : 3.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.640518 | | 2 1 | 2 1 | 2 | | 0.648988 | | 2 1 | 4 1 | 4 | | -0.271082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191043 Printed all double excitations greater than 0.059184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8525 % Double Excitation Contribution : 9.1475 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.090093 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.073933 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081848 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.104164 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126425 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.101486 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068659 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.084766 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064870 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060490 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= 0.307124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178218 4.849555 2 0.260721 7.094569 3 0.307124 8.357273 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 -7.561874112057170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6196 % Double Excitation Contribution : 9.3804 % ||T1||/||T2|| : 3.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.698788 | | 2 1 | 2 1 | 2 | | -0.588059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2431 % Double Excitation Contribution : 8.7569 % ||T1||/||T2|| : 3.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.640518 | | 2 1 | 2 1 | 2 | | 0.648988 | | 2 1 | 4 1 | 4 | | -0.271082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191043 Printed all double excitations greater than 0.059184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8525 % Double Excitation Contribution : 9.1475 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.090093 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.073933 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081848 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.104164 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126425 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.101486 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068659 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.084766 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064870 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060490 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= 0.260721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178218 4.849555 2 0.260721 7.094569 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.608277648943040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6196 % Double Excitation Contribution : 9.3804 % ||T1||/||T2|| : 3.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.698788 | | 2 1 | 2 1 | 2 | | -0.588059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2431 % Double Excitation Contribution : 8.7569 % ||T1||/||T2|| : 3.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.640518 | | 2 1 | 2 1 | 2 | | 0.648988 | | 2 1 | 4 1 | 4 | | -0.271082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191043 Printed all double excitations greater than 0.059184 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178218 4.849555 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.690780381886082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6196 % Double Excitation Contribution : 9.3804 % ||T1||/||T2|| : 3.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.698788 | | 2 1 | 2 1 | 2 | | -0.588059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061255 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.299646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1577388644 4.2922928452 2 0.2530878329 6.8868702606 3 0.2996459261 8.1537804232 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.711259396725926 @@ 2 2 -7.615910428244264 @@ 2 3 -7.569352335026831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.0000 % / 1.5711 % ||T1||/||T2|| : 7.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.618017 | | 2 1 | 2 1 | 2 | | 0.644172 | | 2 1 | 3 1 | 3 | | -0.285949 | | 2 1 | 4 1 | 4 | | -0.287360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8287 % Double Excitation Contribution (+/-): 0.0000 % / 2.1713 % ||T1||/||T2|| : 6.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.761666 | | 2 1 | 2 1 | 2 | | 0.514214 | | 2 1 | 4 1 | 4 | | -0.299025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8297 % Double Excitation Contribution (+/-): 0.0000 % / 2.1703 % ||T1||/||T2|| : 6.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.361790 | | 2 1 | 3 1 | 3 | | 0.897803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.046246 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.030380 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.041576 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.045636 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.053102 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.046089 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032678 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034711 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029464 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= 0.299646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157739 4.292293 2 0.253088 6.886870 3 0.299646 8.153780 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 -7.569352335026831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.0000 % / 1.5711 % ||T1||/||T2|| : 7.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.618017 | | 2 1 | 2 1 | 2 | | 0.644172 | | 2 1 | 3 1 | 3 | | -0.285949 | | 2 1 | 4 1 | 4 | | -0.287360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8287 % Double Excitation Contribution (+/-): 0.0000 % / 2.1713 % ||T1||/||T2|| : 6.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.761666 | | 2 1 | 2 1 | 2 | | 0.514214 | | 2 1 | 4 1 | 4 | | -0.299025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8297 % Double Excitation Contribution (+/-): 0.0000 % / 2.1703 % ||T1||/||T2|| : 6.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.361790 | | 2 1 | 3 1 | 3 | | 0.897803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.046246 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.030380 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.041576 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.045636 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.053102 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.046089 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032678 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034711 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029464 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= 0.253088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157739 4.292293 2 0.253088 6.886870 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.615910428244264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.0000 % / 1.5711 % ||T1||/||T2|| : 7.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.618017 | | 2 1 | 2 1 | 2 | | 0.644172 | | 2 1 | 3 1 | 3 | | -0.285949 | | 2 1 | 4 1 | 4 | | -0.287360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8287 % Double Excitation Contribution (+/-): 0.0000 % / 2.1713 % ||T1||/||T2|| : 6.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.761666 | | 2 1 | 2 1 | 2 | | 0.514214 | | 2 1 | 4 1 | 4 | | -0.299025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029471 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157739 4.292293 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.711259396725926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.0000 % / 1.5711 % ||T1||/||T2|| : 7.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.618017 | | 2 1 | 2 1 | 2 | | 0.644172 | | 2 1 | 3 1 | 3 | | -0.285949 | | 2 1 | 4 1 | 4 | | -0.287360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.307124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1782178793 4.8495551863 2 0.2607206122 7.0945687508 3 0.3071241491 8.3572732217 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.690780381886081 @@ 3 2 -7.608277648943043 @@ 3 3 -7.561874112057161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6196 % Double Excitation Contribution : 9.3804 % ||T1||/||T2|| : 3.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.698788 | | 3 1 | 2 1 | 2 | | -0.588059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2431 % Double Excitation Contribution : 8.7569 % ||T1||/||T2|| : 3.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.640518 | | 3 1 | 2 1 | 2 | | 0.648988 | | 3 1 | 4 1 | 4 | | -0.271082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191043 Printed all double excitations greater than 0.059184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8525 % Double Excitation Contribution : 9.1475 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.090093 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.073933 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081848 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.104164 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126425 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.101486 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068659 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.084766 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064870 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060490 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= 0.307124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178218 4.849555 2 0.260721 7.094569 3 0.307124 8.357273 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 -7.561874112057160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6196 % Double Excitation Contribution : 9.3804 % ||T1||/||T2|| : 3.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.698788 | | 3 1 | 2 1 | 2 | | -0.588059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2431 % Double Excitation Contribution : 8.7569 % ||T1||/||T2|| : 3.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.640518 | | 3 1 | 2 1 | 2 | | 0.648988 | | 3 1 | 4 1 | 4 | | -0.271082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191043 Printed all double excitations greater than 0.059184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8525 % Double Excitation Contribution : 9.1475 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.090093 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.073933 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.081848 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.104164 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126425 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.101486 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068659 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.084766 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064870 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.070575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060490 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= 0.260721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178218 4.849555 2 0.260721 7.094569 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.608277648943043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6196 % Double Excitation Contribution : 9.3804 % ||T1||/||T2|| : 3.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.698788 | | 3 1 | 2 1 | 2 | | -0.588059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2431 % Double Excitation Contribution : 8.7569 % ||T1||/||T2|| : 3.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.640518 | | 3 1 | 2 1 | 2 | | 0.648988 | | 3 1 | 4 1 | 4 | | -0.271082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064806 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072058 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.084956 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073160 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066863 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.064684 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069697 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.080916 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.062896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191043 Printed all double excitations greater than 0.059184 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178218 4.849555 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.690780381886082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6196 % Double Excitation Contribution : 9.3804 % ||T1||/||T2|| : 3.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.698788 | | 3 1 | 2 1 | 2 | | -0.588059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075138 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067413 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079174 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.089690 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071745 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.067491 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068281 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.073240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061255 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.299646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1577388644 4.2922928452 2 0.2530878329 6.8868702606 3 0.2996459261 8.1537804232 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.711259396725925 @@ 3 2 -7.615910428244268 @@ 3 3 -7.569352335026824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.0000 % / 1.5711 % ||T1||/||T2|| : 7.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.618017 | | 3 1 | 2 1 | 2 | | 0.644172 | | 3 1 | 3 1 | 3 | | -0.285949 | | 3 1 | 4 1 | 4 | | -0.287360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8287 % Double Excitation Contribution (+/-): 0.0000 % / 2.1713 % ||T1||/||T2|| : 6.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.761666 | | 3 1 | 2 1 | 2 | | 0.514214 | | 3 1 | 4 1 | 4 | | -0.299025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8297 % Double Excitation Contribution (+/-): 0.0000 % / 2.1703 % ||T1||/||T2|| : 6.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.361790 | | 3 1 | 3 1 | 3 | | 0.897803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.046246 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.030380 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.041576 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.045636 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.053102 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.046089 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032678 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034711 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029464 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= 0.299646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157739 4.292293 2 0.253088 6.886870 3 0.299646 8.153780 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 -7.569352335026824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.0000 % / 1.5711 % ||T1||/||T2|| : 7.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.618017 | | 3 1 | 2 1 | 2 | | 0.644172 | | 3 1 | 3 1 | 3 | | -0.285949 | | 3 1 | 4 1 | 4 | | -0.287360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8287 % Double Excitation Contribution (+/-): 0.0000 % / 2.1713 % ||T1||/||T2|| : 6.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.761666 | | 3 1 | 2 1 | 2 | | 0.514214 | | 3 1 | 4 1 | 4 | | -0.299025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8297 % Double Excitation Contribution (+/-): 0.0000 % / 2.1703 % ||T1||/||T2|| : 6.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.361790 | | 3 1 | 3 1 | 3 | | 0.897803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.046246 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.030380 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.041576 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.045636 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.053102 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.046089 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032678 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034711 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029464 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= 0.253088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157739 4.292293 2 0.253088 6.886870 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.615910428244268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.0000 % / 1.5711 % ||T1||/||T2|| : 7.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.618017 | | 3 1 | 2 1 | 2 | | 0.644172 | | 3 1 | 3 1 | 3 | | -0.285949 | | 3 1 | 4 1 | 4 | | -0.287360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8287 % Double Excitation Contribution (+/-): 0.0000 % / 2.1713 % ||T1||/||T2|| : 6.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.761666 | | 3 1 | 2 1 | 2 | | 0.514214 | | 3 1 | 4 1 | 4 | | -0.299025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039716 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037099 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043455 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.052253 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.043469 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.031021 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034655 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029471 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157739 4.292293 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.711259396725925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.0000 % / 1.5711 % ||T1||/||T2|| : 7.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.618017 | | 3 1 | 2 1 | 2 | | 0.644172 | | 3 1 | 3 1 | 3 | | -0.285949 | | 3 1 | 4 1 | 4 | | -0.287360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028123 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.025263 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030935 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035740 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029771 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026143 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.029016 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032681 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.026863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.578900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3042990542 8.2803984779 2 0.5431953427 14.7810971703 3 0.5788995215 15.7526572983 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.564699206995892 @@ 4 2 -7.325802918504283 @@ 4 3 -7.290098739676639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9228 % Double Excitation Contribution : 9.0772 % ||T1||/||T2|| : 3.1649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.941467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.095661 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.070173 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086061 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.103965 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119312 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.098048 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073958 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.077538 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.072540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.190707 Printed all double excitations greater than 0.060257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0401 % Double Excitation Contribution : 44.9599 % ||T1||/||T2|| : 1.1064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.468961 | | 4 1 | 3 1 | 3 | | 0.548367 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170453 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.170453 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.246268 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.160903 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.163543 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.160903 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.163543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8629 Printed all single excitations greater than 0.148378 Printed all double excitations greater than 0.134104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5061 % Double Excitation Contribution : 19.4939 % ||T1||/||T2|| : 2.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.822117 | | 4 1 | 3 1 | 3 | | 0.353364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104048 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.104048 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.113343 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.091689 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.091689 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.093714 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.096903 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.106823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.179450 Printed all double excitations greater than 0.088304 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= 0.578900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304299 8.280398 2 0.543195 14.781097 3 0.578900 15.752657 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 -7.290098739676639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9228 % Double Excitation Contribution : 9.0772 % ||T1||/||T2|| : 3.1649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.941467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.095661 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.070173 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086061 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.103965 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119312 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.098048 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073958 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.077538 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.072540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.190707 Printed all double excitations greater than 0.060257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0401 % Double Excitation Contribution : 44.9599 % ||T1||/||T2|| : 1.1064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.468961 | | 4 1 | 3 1 | 3 | | 0.548367 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170453 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.170453 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.246268 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.160903 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.163543 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.160903 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.163543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8629 Printed all single excitations greater than 0.148378 Printed all double excitations greater than 0.134104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5061 % Double Excitation Contribution : 19.4939 % ||T1||/||T2|| : 2.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.822117 | | 4 1 | 3 1 | 3 | | 0.353364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104048 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.104048 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.113343 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.091689 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.091689 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.093714 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.096903 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.106823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.179450 Printed all double excitations greater than 0.088304 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= 0.543195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304299 8.280398 2 0.543195 14.781097 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.325802918504284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9228 % Double Excitation Contribution : 9.0772 % ||T1||/||T2|| : 3.1649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.941467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.095661 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.070173 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086061 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.103965 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119312 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.098048 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073958 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.077538 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.072540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.190707 Printed all double excitations greater than 0.060257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0401 % Double Excitation Contribution : 44.9599 % ||T1||/||T2|| : 1.1064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.468961 | | 4 1 | 3 1 | 3 | | 0.548367 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.170453 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.170453 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.246268 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.160903 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.163543 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.160903 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.163543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8629 Printed all single excitations greater than 0.148378 Printed all double excitations greater than 0.134104 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304299 8.280398 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.564699206995891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9228 % Double Excitation Contribution : 9.0772 % ||T1||/||T2|| : 3.1649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.941467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.095661 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.070173 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.086061 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.103965 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119312 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.098048 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073958 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.077538 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.072540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.190707 Printed all double excitations greater than 0.060257 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.582722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3042443851 8.2789108553 2 0.5612820626 15.2732618545 3 0.5827223332 15.8566812957 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.564753876119584 @@ 4 2 -7.307716198610340 @@ 4 3 -7.286275927997035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7345 % Double Excitation Contribution (+/-): 0.0000 % / 2.2655 % ||T1||/||T2|| : 6.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048943 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035900 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044201 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052839 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061557 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.050543 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038276 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039924 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031123 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8627 % Double Excitation Contribution (+/-): 0.0000 % / 2.1373 % ||T1||/||T2|| : 6.7667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.760451 | | 4 1 | 3 1 | 3 | | -0.605343 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.037321 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033450 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.040169 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.044682 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035862 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030088 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030282 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7039 % Double Excitation Contribution (+/-): 0.0000 % / 2.2961 % ||T1||/||T2|| : 6.5232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.616500 | | 4 1 | 3 1 | 3 | | 0.767987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030710 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033906 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.037583 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031009 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.037576 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.033803 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.039407 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.046996 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.039012 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030306 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= 0.582722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304244 8.278911 2 0.561282 15.273262 3 0.582722 15.856681 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 -7.286275927997035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7345 % Double Excitation Contribution (+/-): 0.0000 % / 2.2655 % ||T1||/||T2|| : 6.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048943 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035900 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044201 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052839 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061557 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.050543 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038276 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039924 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031123 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8627 % Double Excitation Contribution (+/-): 0.0000 % / 2.1373 % ||T1||/||T2|| : 6.7667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.760451 | | 4 1 | 3 1 | 3 | | -0.605343 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.037321 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033450 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.040169 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.044682 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035862 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030088 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030282 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7039 % Double Excitation Contribution (+/-): 0.0000 % / 2.2961 % ||T1||/||T2|| : 6.5232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.616500 | | 4 1 | 3 1 | 3 | | 0.767987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030710 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033906 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.037583 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031009 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.037576 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.033803 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.039407 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.046996 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.039012 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030306 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= 0.561282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304244 8.278911 2 0.561282 15.273262 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 -7.307716198610332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7345 % Double Excitation Contribution (+/-): 0.0000 % / 2.2655 % ||T1||/||T2|| : 6.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048943 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035900 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044201 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052839 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061557 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.050543 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038276 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039924 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031123 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8627 % Double Excitation Contribution (+/-): 0.0000 % / 2.1373 % ||T1||/||T2|| : 6.7667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.760451 | | 4 1 | 3 1 | 3 | | -0.605343 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.037321 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033450 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.040169 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.044682 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035862 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030088 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030282 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029239 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304244 8.278911 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.564753876119584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7345 % Double Excitation Contribution (+/-): 0.0000 % / 2.2655 % ||T1||/||T2|| : 6.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048943 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035900 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.044201 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052839 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061557 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.050543 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038276 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039924 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031123 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.037643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030103 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8298778111 Total MP2 energy: -7.8607421275 Total CC2 energy: -7.8607994619 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1474088 | 4.01120 | 32352.496 | 96.53 | | ^1A1 | 2 | 0.2386284 | 6.49341 | 52372.880 | 95.52 | | ^1A1 | 3 | 0.2536275 | 6.90156 | 55664.813 | 95.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1279617 | 3.48201 | 28084.342 | 99.52 | | ^3A1 | 2 | 0.2216351 | 6.03100 | 48643.273 | 99.23 | | ^3A1 | 3 | 0.2493794 | 6.78596 | 54732.461 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1873884 | 5.09910 | 41127.006 | 95.67 | | ^1B1 | 2 | 0.2673114 | 7.27391 | 58668.066 | 95.49 | | ^1B1 | 3 | 0.3162827 | 8.60649 | 69416.033 | 95.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1627388 | 4.42835 | 35717.038 | 99.49 | | ^3B1 | 2 | 0.2585882 | 7.03654 | 56753.551 | 98.90 | | ^3B1 | 3 | 0.3076976 | 8.37288 | 67531.806 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1873884 | 5.09910 | 41127.006 | 95.67 | | ^1B2 | 2 | 0.2673114 | 7.27391 | 58668.066 | 95.49 | | ^1B2 | 3 | 0.3162827 | 8.60649 | 69416.033 | 95.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1627388 | 4.42835 | 35717.038 | 99.49 | | ^3B2 | 2 | 0.2585882 | 7.03654 | 56753.551 | 98.90 | | ^3B2 | 3 | 0.3076976 | 8.37288 | 67531.806 | 99.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3122523 | 8.49682 | 68531.460 | 95.51 | | ^1A2 | 2 | 0.5703950 | 15.52124 | 125187.232 | 95.13 | | ^1A2 | 3 | 0.5934700 | 16.14914 | 130251.600 | 95.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3131438 | 8.52108 | 68727.122 | 99.09 | | ^3A2 | 2 | 0.5698845 | 15.50735 | 125075.181 | 99.20 | | ^3A2 | 3 | 0.5926868 | 16.12783 | 130079.705 | 99.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7133906433 2 ^1A1 -7.6221710603 3 ^1A1 -7.6071719119 1 ^3A1 -7.7328377836 2 ^3A1 -7.6391643999 3 ^3A1 -7.6114200177 1 ^1B1 -7.6734110314 2 ^1B1 -7.5934880805 3 ^1B1 -7.5445167417 1 ^3B1 -7.6980606598 2 ^3B1 -7.6022112523 3 ^3B1 -7.5531019112 1 ^1B2 -7.6734110314 2 ^1B2 -7.5934880805 3 ^1B2 -7.5445167417 1 ^3B2 -7.6980606598 2 ^3B2 -7.6022112523 3 ^3B2 -7.5531019112 1 ^1A2 -7.5485471515 2 ^1A2 -7.2904044565 3 ^1A2 -7.2673294995 1 ^3A2 -7.5476556500 2 ^3A2 -7.2909150006 3 ^3A2 -7.2681127117 Total SCF energy: -7.8298778111 Total RSTAR energy: -7.8607994619 Total CCSD energy: -7.8689982627 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1383892 | 3.76576 | 30372.914 | 91.34 | | ^1A1 | 2 | 0.2308025 | 6.28045 | 50655.284 | 90.87 | | ^1A1 | 3 | 0.2475850 | 6.73713 | 54338.628 | 92.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1252047 | 3.40699 | 27479.261 | 98.80 | | ^3A1 | 2 | 0.2165257 | 5.89196 | 47521.905 | 98.21 | | ^3A1 | 3 | 0.2438449 | 6.63536 | 53517.777 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1782179 | 4.84956 | 39114.303 | 90.62 | | ^1B1 | 2 | 0.2607206 | 7.09457 | 57221.560 | 91.24 | | ^1B1 | 3 | 0.3071241 | 8.35727 | 67405.959 | 90.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1577389 | 4.29229 | 34619.679 | 98.43 | | ^3B1 | 2 | 0.2530878 | 6.88687 | 55546.358 | 97.83 | | ^3B1 | 3 | 0.2996459 | 8.15378 | 65764.678 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1782179 | 4.84956 | 39114.303 | 90.62 | | ^1B2 | 2 | 0.2607206 | 7.09457 | 57221.560 | 91.24 | | ^1B2 | 3 | 0.3071241 | 8.35727 | 67405.959 | 90.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1577389 | 4.29229 | 34619.679 | 98.43 | | ^3B2 | 2 | 0.2530878 | 6.88687 | 55546.358 | 97.83 | | ^3B2 | 3 | 0.2996459 | 8.15378 | 65764.678 | 97.83 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3042991 | 8.28040 | 66785.922 | 90.92 | | ^1A2 | 2 | 0.5431953 | 14.78110 | 119217.597 | 55.04 | | ^1A2 | 3 | 0.5788995 | 15.75266 | 127053.758 | 80.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3042444 | 8.27891 | 66773.923 | 97.73 | | ^3A2 | 2 | 0.5612821 | 15.27326 | 123187.172 | 97.86 | | ^3A2 | 3 | 0.5827223 | 15.85668 | 127892.768 | 97.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7306090845 2 ^1A1 -7.6381958026 3 ^1A1 -7.6214132539 1 ^3A1 -7.7437935349 2 ^3A1 -7.6524725297 3 ^3A1 -7.6251533250 1 ^1B1 -7.6907803831 2 ^1B1 -7.6082776501 3 ^1B1 -7.5618741131 1 ^3B1 -7.7112593991 2 ^3B1 -7.6159104318 3 ^3B1 -7.5693523386 1 ^1B2 -7.6907803831 2 ^1B2 -7.6082776501 3 ^1B2 -7.5618741131 1 ^3B2 -7.7112593991 2 ^3B2 -7.6159104318 3 ^3B2 -7.5693523386 1 ^1A2 -7.5646992081 2 ^1A2 -7.3258029189 3 ^1A2 -7.2900987406 1 ^3A2 -7.5647538797 2 ^3A2 -7.3077162020 3 ^3A2 -7.2862759315 Total SCF energy: -7.8298778111 Total RSTAR energy: -7.8689982627 Total CC3 energy: -7.8689982612 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1383892 | 3.76576 | 30372.914 | 91.34 | | ^1A1 | 2 | 0.2308025 | 6.28045 | 50655.284 | 90.87 | | ^1A1 | 3 | 0.2475850 | 6.73713 | 54338.628 | 92.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1252047 | 3.40699 | 27479.261 | 98.80 | | ^3A1 | 2 | 0.2165257 | 5.89196 | 47521.905 | 98.21 | | ^3A1 | 3 | 0.2438449 | 6.63536 | 53517.778 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1782179 | 4.84956 | 39114.303 | 90.62 | | ^1B1 | 2 | 0.2607206 | 7.09457 | 57221.560 | 91.24 | | ^1B1 | 3 | 0.3071241 | 8.35727 | 67405.959 | 90.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1577389 | 4.29229 | 34619.679 | 98.43 | | ^3B1 | 2 | 0.2530878 | 6.88687 | 55546.358 | 97.83 | | ^3B1 | 3 | 0.2996459 | 8.15378 | 65764.679 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1782179 | 4.84956 | 39114.303 | 90.62 | | ^1B2 | 2 | 0.2607206 | 7.09457 | 57221.560 | 91.24 | | ^1B2 | 3 | 0.3071241 | 8.35727 | 67405.959 | 90.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1577389 | 4.29229 | 34619.679 | 98.43 | | ^3B2 | 2 | 0.2530878 | 6.88687 | 55546.358 | 97.83 | | ^3B2 | 3 | 0.2996459 | 8.15378 | 65764.679 | 97.83 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3042991 | 8.28040 | 66785.922 | 90.92 | | ^1A2 | 2 | 0.5431953 | 14.78110 | 119217.596 | 55.04 | | ^1A2 | 3 | 0.5788995 | 15.75266 | 127053.758 | 80.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3042444 | 8.27891 | 66773.924 | 97.73 | | ^3A2 | 2 | 0.5612821 | 15.27326 | 123187.173 | 97.86 | | ^3A2 | 3 | 0.5827223 | 15.85668 | 127892.768 | 97.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7306090806 2 ^1A1 -7.6381958008 3 ^1A1 -7.6214132511 1 ^3A1 -7.7437935356 2 ^3A1 -7.6524725266 3 ^3A1 -7.6251533213 1 ^1B1 -7.6907803819 2 ^1B1 -7.6082776489 3 ^1B1 -7.5618741121 1 ^3B1 -7.7112593967 2 ^3B1 -7.6159104282 3 ^3B1 -7.5693523350 1 ^1B2 -7.6907803819 2 ^1B2 -7.6082776489 3 ^1B2 -7.5618741121 1 ^3B2 -7.7112593967 2 ^3B2 -7.6159104282 3 ^3B2 -7.5693523350 1 ^1A2 -7.5646992070 2 ^1A2 -7.3258029185 3 ^1A2 -7.2900987397 1 ^3A2 -7.5647538761 2 ^3A2 -7.3077161986 3 ^3A2 -7.2862759280 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 881.045 229.914 Date and time (Linux) : Sat Jan 18 07:30:45 2020 Host name : nazare101 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 minutes 45 seconds Total wall time used in DALTON: 3 minutes 51 seconds Date and time (Linux) : Sat Jan 18 07:30:45 2020 Host name : nazare101