************************************************************************ *************** 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 07:22:00 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 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 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.35 seconds Total CPU time used in HERMIT: 1.47 seconds Total wall time used in HERMIT: 0.39 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 07:22:00 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.78 seconds WALL time used in FORMSUP is 0.20 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 : 1.191 0.305 .-----------------------------------. | --- 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 07:22:00 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 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 : 1.25 seconds Total wall time used in SIRIUS : 0.32 seconds Date and time (Linux) : Sat Jan 18 07:22:00 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -7.8939993461193492 Iter. 1: Coupled cluster CC2 energy : -7.8939959905509998 Iter. 2: Coupled cluster CC2 energy : -7.8941134872967789 Iter. 3: Coupled cluster CC2 energy : -7.8941166216776777 Iter. 4: Coupled cluster CC2 energy : -7.8941137638205428 Iter. 5: Coupled cluster CC2 energy : -7.8941141189211335 Iter. 6: Coupled cluster CC2 energy : -7.8941141882527024 Iter. 7: Coupled cluster CC2 energy : -7.8941141443026108 Iter. 8: Coupled cluster CC2 energy : -7.8941141499178284 CC2 energy converged to within 0.10D-07 is -7.894114149918 Final 2-norm of the CC vector function: 6.40802661D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8298778111 Total MP2 energy: -7.8939993461 Total CC2 energy: -7.8941141499 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1451541238 3.9498446325 2 0.2387543010 6.4968350175 3 0.2530801559 6.8866613580 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.748960026113736 @@ 1 2 -7.655359848872447 @@ 1 3 -7.641033994022996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5202 % Double Excitation Contribution : 3.4798 % ||T1||/||T2|| : 5.2666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.799183 | | 1 1 | 3 2 | 47 | | -0.513006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.057056 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.039633 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.076546 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060932 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.057161 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.046932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196489 Printed all double excitations greater than 0.037308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4917 % Double Excitation Contribution : 4.5083 % ||T1||/||T2|| : 4.6023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.226049 | | 1 1 | 2 2 | 46 | | 0.868915 | | 1 1 | 3 2 | 47 | | -0.249123 | | 1 1 | 6 2 | 50 | | -0.225665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.082523 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.061256 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.083577 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.078035 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.065125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8838 % Double Excitation Contribution : 4.1162 % ||T1||/||T2|| : 4.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.515063 | | 1 1 | 2 2 | 46 | | 0.355247 | | 1 1 | 3 2 | 47 | | 0.695083 | | 1 1 | 7 2 | 51 | | -0.239199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.052088 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.055097 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.045908 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.064562 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.042161 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.060842 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063440 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.045673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040577 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1263739948 3.4388113280 2 0.2220121319 6.0412574194 3 0.2489419287 6.7740544682 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.767740155070039 @@ 1 2 -7.672102018054321 @@ 1 3 -7.645172221202592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4939 % Double Excitation Contribution (+/-): 0.0114 % / 0.4947 % ||T1||/||T2|| : 14.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.759139 | | 1 1 | 3 2 | 47 | | -0.529721 | | 1 1 | 7 2 | 51 | | 0.250742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016842 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026328 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.020658 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.021894 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.016971 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.015969 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.015110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2243 % Double Excitation Contribution (+/-): 0.0060 % / 0.7697 % ||T1||/||T2|| : 11.3099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.833667 | | 1 1 | 4 2 | 48 | | 0.319991 | | 1 1 | 6 2 | 50 | | -0.240381 | | 1 1 | 7 2 | 51 | | -0.255957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.035257 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025047 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027887 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.028889 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.029708 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.019056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8305 % Double Excitation Contribution (+/-): 0.0084 % / 1.1611 % ||T1||/||T2|| : 9.1926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.614904 | | 1 1 | 3 2 | 47 | | 0.700806 | | 1 1 | 6 2 | 50 | | 0.214058 | | 1 1 | 7 2 | 51 | | -0.231487 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.021656 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.049769 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.032877 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.035685 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.025590 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.024740 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.030126 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.021844 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.023920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021629 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1862671028 5.0685856995 2 0.2667370063 7.2582831622 3 0.3163073576 8.6071610361 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.707847047134343 @@ 2 2 -7.627377143589037 @@ 2 3 -7.577806792319176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6664 % Double Excitation Contribution : 4.3336 % ||T1||/||T2|| : 4.6985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.721734 | | 2 1 | 2 2 | 26 | | -0.602318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060358 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.045212 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.046714 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065622 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.056371 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.048850 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047977 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.195618 Printed all double excitations greater than 0.041634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4674 % Double Excitation Contribution : 4.5326 % ||T1||/||T2|| : 4.5894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.647961 | | 2 1 | 2 2 | 26 | | 0.669341 | | 2 1 | 4 2 | 28 | | -0.281825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060053 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.057224 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.066672 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.059520 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.052394 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.048122 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.045644 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.053596 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.052352 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.043571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195415 Printed all double excitations greater than 0.042580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7419 % Double Excitation Contribution : 4.2581 % ||T1||/||T2|| : 4.7418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.950722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060895 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.060957 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.048074 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.080109 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.082323 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.067406 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.047624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041271 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621135797 4.4113349022 2 0.2584824780 7.0336660196 3 0.3076497685 8.3715760527 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.732000570242252 @@ 2 2 -7.635631671945692 @@ 2 3 -7.586464381420738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4749 % Double Excitation Contribution (+/-): 0.0086 % / 0.5165 % ||T1||/||T2|| : 13.7643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.608514 | | 2 1 | 2 2 | 26 | | 0.650352 | | 2 1 | 3 2 | 27 | | -0.289367 | | 2 1 | 4 2 | 28 | | -0.302845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017274 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015426 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021203 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.020258 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018443 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016902 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016102 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.015144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8862 % Double Excitation Contribution (+/-): 0.0074 % / 1.1064 % ||T1||/||T2|| : 9.4226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.779282 | | 2 1 | 2 2 | 26 | | 0.498065 | | 2 1 | 4 2 | 28 | | -0.296028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033485 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.028137 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.027829 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038538 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036937 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1100 % Double Excitation Contribution (+/-): 0.0074 % / 0.8825 % ||T1||/||T2|| : 10.5529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.379931 | | 2 1 | 3 2 | 27 | | 0.897557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019976 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030931 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.022383 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.024827 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.032705 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029513 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.030008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018868 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1862671028 5.0685856995 2 0.2667370063 7.2582831622 3 0.3163073576 8.6071610361 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.707847047134339 @@ 3 2 -7.627377143589036 @@ 3 3 -7.577806792319189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6664 % Double Excitation Contribution : 4.3336 % ||T1||/||T2|| : 4.6985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.721734 | | 3 1 | 2 2 | 26 | | -0.602318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060358 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.045212 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.046714 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065622 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.056371 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.048850 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047977 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.195618 Printed all double excitations greater than 0.041634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4674 % Double Excitation Contribution : 4.5326 % ||T1||/||T2|| : 4.5894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.647961 | | 3 1 | 2 2 | 26 | | 0.669341 | | 3 1 | 4 2 | 28 | | -0.281825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060053 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.057224 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.066672 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.059520 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.052394 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.048122 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.045644 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.053596 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.052352 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.043571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195415 Printed all double excitations greater than 0.042580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7419 % Double Excitation Contribution : 4.2581 % ||T1||/||T2|| : 4.7418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.950722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060895 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.060957 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.048074 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.080109 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.082323 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.067406 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.047624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041271 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621135797 4.4113349022 2 0.2584824780 7.0336660196 3 0.3076497685 8.3715760527 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.732000570242251 @@ 3 2 -7.635631671945692 @@ 3 3 -7.586464381420748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4749 % Double Excitation Contribution (+/-): 0.0086 % / 0.5165 % ||T1||/||T2|| : 13.7643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.608514 | | 3 1 | 2 2 | 26 | | 0.650352 | | 3 1 | 3 2 | 27 | | -0.289367 | | 3 1 | 4 2 | 28 | | -0.302845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017274 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015426 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021203 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.020258 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018443 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016902 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016102 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.015144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8862 % Double Excitation Contribution (+/-): 0.0074 % / 1.1064 % ||T1||/||T2|| : 9.4226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.779282 | | 3 1 | 2 2 | 26 | | 0.498065 | | 3 1 | 4 2 | 28 | | -0.296028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033485 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.028137 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.027829 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038538 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036937 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1100 % Double Excitation Contribution (+/-): 0.0074 % / 0.8825 % ||T1||/||T2|| : 10.5529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.379931 | | 3 1 | 3 2 | 27 | | 0.897557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019976 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030931 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.022383 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.024827 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.032705 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029513 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.030008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018868 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3122871780 8.4977663855 2 0.5699866318 15.5101252326 3 0.5934147535 16.1476368533 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.581826971876525 @@ 4 2 -7.324127518113919 @@ 4 3 -7.300699396418062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4851 % Double Excitation Contribution : 4.5149 % ||T1||/||T2|| : 4.5988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.965538 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.074778 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.059119 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.058491 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.087176 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.073737 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.065808 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.042940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1188 % Double Excitation Contribution : 4.8812 % ||T1||/||T2|| : 4.4144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.810668 | | 4 1 | 3 2 | 14 | | 0.513271 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.045616 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.056599 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.047911 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.062519 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.056425 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.047793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6559 % Double Excitation Contribution : 4.3441 % ||T1||/||T2|| : 4.6925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.532088 | | 4 1 | 3 2 | 14 | | 0.816398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.041729 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.042636 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.046556 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.059919 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059060 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.051382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041685 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3131864035 8.5222355554 2 0.5695791702 15.4990376385 3 0.5925749987 16.1247859636 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.580927746403330 @@ 4 2 -7.324534979709918 @@ 4 3 -7.301539151189197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0753 % Double Excitation Contribution (+/-): 0.0071 % / 0.9176 % ||T1||/||T2|| : 10.3511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.982462 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033189 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.027620 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.026654 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.038483 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.036741 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.032329 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.021517 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.020149 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.019527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1817 % Double Excitation Contribution (+/-): 0.0078 % / 0.8106 % ||T1||/||T2|| : 11.0090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.772868 | | 4 1 | 3 2 | 14 | | -0.600443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.024265 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.019034 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.019397 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.028340 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024718 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.022041 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.018570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1810 % Double Excitation Contribution (+/-): 0.0076 % / 0.8114 % ||T1||/||T2|| : 11.0045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.612453 | | 4 1 | 3 2 | 14 | | 0.780946 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.020883 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024594 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.021657 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.019283 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022377 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.018420 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.025241 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.024315 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.023204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018100 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.8941141499178284 Iter. 1: Coupled cluster CCSD energy : -7.9029917540410182 Iter. 2: Coupled cluster CCSD energy : -7.9064052330165966 Iter. 3: Coupled cluster CCSD energy : -7.9063916908657461 Iter. 4: Coupled cluster CCSD energy : -7.9063675889451686 Iter. 5: Coupled cluster CCSD energy : -7.9063956571314051 Iter. 6: Coupled cluster CCSD energy : -7.9064028201927226 Iter. 7: Coupled cluster CCSD energy : -7.9064011875733531 Iter. 8: Coupled cluster CCSD energy : -7.9064014077727158 Iter. 9: Coupled cluster CCSD energy : -7.9064014189225285 Iter. 10: Coupled cluster CCSD energy : -7.9064013912884787 Iter. 11: Coupled cluster CCSD energy : -7.9064013794071908 Iter. 12: Coupled cluster CCSD energy : -7.9064013906368800 Iter. 13: Coupled cluster CCSD energy : -7.9064013990585673 CCSD energy converged to within 0.10D-07 is -7.906401399059 Final 2-norm of the CC vector function: 2.77030364D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8298778111 Total RSTAR energy: -7.8941141499 Total CCSD energy: -7.9064013991 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1373288215 3.7369073255 2 0.2320707843 6.3149672742 3 0.2481416673 6.7522782475 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.769072577536434 @@ 1 2 -7.674330614807553 @@ 1 3 -7.658259731756145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9583 % Double Excitation Contribution : 8.0417 % ||T1||/||T2|| : 3.3816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.776184 | | 1 1 | 3 2 | 47 | | -0.505056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.071952 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.109576 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082321 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.097407 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.069031 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.066076 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.058544 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.061227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.191790 Printed all double excitations greater than 0.056716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3034 % Double Excitation Contribution : 8.6966 % ||T1||/||T2|| : 3.2402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.862802 | | 1 1 | 3 2 | 47 | | -0.208252 | | 1 1 | 6 2 | 50 | | -0.226030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097682 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.064036 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.060788 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.104260 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.115615 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.095343 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.059575 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.073193 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.191106 Printed all double excitations greater than 0.058980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4497 % Double Excitation Contribution : 7.5503 % ||T1||/||T2|| : 3.4992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.529521 | | 1 1 | 2 2 | 46 | | 0.295116 | | 1 1 | 3 2 | 47 | | 0.686234 | | 1 1 | 7 2 | 51 | | -0.237283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.058239 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.060988 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.073092 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.057589 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.072963 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.097822 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065199 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.056785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192302 Printed all double excitations greater than 0.054956 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1238937017 3.3713191169 2 0.2176948565 5.9237783805 3 0.2444187326 6.6509720417 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.782507697405992 @@ 1 2 -7.688706542568823 @@ 1 3 -7.661982666428854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8521 % Double Excitation Contribution (+/-): 0.0137 % / 1.1342 % ||T1||/||T2|| : 9.2800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.764245 | | 1 1 | 3 2 | 47 | | -0.530481 | | 1 1 | 7 2 | 51 | | 0.236662 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022142 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034544 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.032732 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033311 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025638 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.023113 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.027066 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3072 % Double Excitation Contribution (+/-): 0.0058 % / 1.6869 % ||T1||/||T2|| : 7.6206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.843227 | | 1 1 | 4 2 | 48 | | 0.312147 | | 1 1 | 6 2 | 50 | | -0.244476 | | 1 1 | 7 2 | 51 | | -0.249892 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044095 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039101 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033772 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.044206 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.040705 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029214 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033551 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027485 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8920 % Double Excitation Contribution (+/-): 0.0085 % / 2.0996 % ||T1||/||T2|| : 6.8145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.611496 | | 1 1 | 3 2 | 47 | | 0.696942 | | 1 1 | 6 2 | 50 | | 0.207734 | | 1 1 | 7 2 | 51 | | -0.246652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.060255 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035359 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.051116 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.035073 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035460 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.030649 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.032887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029038 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1781971948 4.8489923341 2 0.2612421217 7.1087597450 3 0.3082170685 8.3870130719 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.728204204211830 @@ 2 2 -7.645159277372504 @@ 2 3 -7.598184330525327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1445 % Double Excitation Contribution : 8.8555 % ||T1||/||T2|| : 3.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.693577 | | 2 1 | 2 2 | 26 | | -0.595392 | | 2 1 | 4 2 | 28 | | 0.195069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071178 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063828 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076472 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.085597 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069192 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064853 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066915 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.070858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.190939 Printed all double excitations greater than 0.059516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7231 % Double Excitation Contribution : 8.2769 % ||T1||/||T2|| : 3.3289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.649660 | | 2 1 | 2 2 | 26 | | 0.640937 | | 2 1 | 4 2 | 28 | | -0.277283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063089 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.071474 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.083380 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072466 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062473 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.060668 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.066582 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.076494 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.191544 Printed all double excitations greater than 0.057539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2948 % Double Excitation Contribution : 8.7052 % ||T1||/||T2|| : 3.2384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.923528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086303 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.071964 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.078416 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.101830 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.122623 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.099310 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067064 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082555 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063583 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.191097 Printed all double excitations greater than 0.059009 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1575344799 4.2867312590 2 0.2538897102 6.9086904515 3 0.3005847492 8.1793270980 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.748866919155174 @@ 2 2 -7.652511688848879 @@ 2 3 -7.605816649863794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5176 % Double Excitation Contribution (+/-): 0.0102 % / 1.4721 % ||T1||/||T2|| : 8.1522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.612660 | | 2 1 | 2 2 | 26 | | 0.647407 | | 2 1 | 3 2 | 27 | | -0.283792 | | 2 1 | 4 2 | 28 | | -0.294428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026441 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029753 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.033984 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028613 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024834 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028196 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031365 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9351 % Double Excitation Contribution (+/-): 0.0075 % / 2.0574 % ||T1||/||T2|| : 6.8868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.766947 | | 2 1 | 2 2 | 26 | | 0.507432 | | 2 1 | 4 2 | 28 | | -0.301799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038188 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035678 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042657 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.050794 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.042718 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030369 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.033805 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9502 % Double Excitation Contribution (+/-): 0.0073 % / 2.0425 % ||T1||/||T2|| : 6.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.358284 | | 2 1 | 3 2 | 27 | | 0.899582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044182 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029476 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039713 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.044506 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.051202 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.045025 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031827 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033625 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1781971948 4.8489923341 2 0.2612421217 7.1087597450 3 0.3082170685 8.3870130719 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.728204204211830 @@ 3 2 -7.645159277372500 @@ 3 3 -7.598184330525318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1445 % Double Excitation Contribution : 8.8555 % ||T1||/||T2|| : 3.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.693577 | | 3 1 | 2 2 | 26 | | -0.595392 | | 3 1 | 4 2 | 28 | | 0.195069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071178 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063828 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076472 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.085597 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069192 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064853 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066915 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.070858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.190939 Printed all double excitations greater than 0.059516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7231 % Double Excitation Contribution : 8.2769 % ||T1||/||T2|| : 3.3289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.649660 | | 3 1 | 2 2 | 26 | | 0.640937 | | 3 1 | 4 2 | 28 | | -0.277283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063089 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.071474 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.083380 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072466 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062473 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.060668 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.066582 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.076494 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.191544 Printed all double excitations greater than 0.057539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2948 % Double Excitation Contribution : 8.7052 % ||T1||/||T2|| : 3.2384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.923528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086303 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.071964 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.078416 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.101830 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.122623 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.099310 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067064 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082555 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063583 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.191097 Printed all double excitations greater than 0.059009 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1575344799 4.2867312590 2 0.2538897102 6.9086904515 3 0.3005847492 8.1793270980 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.748866919155175 @@ 3 2 -7.652511688848874 @@ 3 3 -7.605816649863788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5176 % Double Excitation Contribution (+/-): 0.0102 % / 1.4721 % ||T1||/||T2|| : 8.1522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.612660 | | 3 1 | 2 2 | 26 | | 0.647407 | | 3 1 | 3 2 | 27 | | -0.283792 | | 3 1 | 4 2 | 28 | | -0.294428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026441 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029753 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.033984 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028613 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024834 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028196 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031365 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9351 % Double Excitation Contribution (+/-): 0.0075 % / 2.0574 % ||T1||/||T2|| : 6.8868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.766947 | | 3 1 | 2 2 | 26 | | 0.507432 | | 3 1 | 4 2 | 28 | | -0.301799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038188 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035678 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042657 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.050794 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.042718 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030369 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.033805 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9502 % Double Excitation Contribution (+/-): 0.0073 % / 2.0425 % ||T1||/||T2|| : 6.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.358284 | | 3 1 | 3 2 | 27 | | 0.899582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044182 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029476 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039713 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.044506 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.051202 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.045025 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031827 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033625 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3054274816 8.3111045504 2 0.5464291157 14.8690926107 3 0.5800362584 15.7835894830 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.600973917448862 @@ 4 2 -7.359972283363585 @@ 4 3 -7.326365140658665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3725 % Double Excitation Contribution : 8.6275 % ||T1||/||T2|| : 3.2544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.943744 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091658 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.068209 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.082416 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.101659 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.115309 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.095778 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072248 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075202 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.058872 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.071164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191178 Printed all double excitations greater than 0.058745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.1182 % Double Excitation Contribution : 39.8818 % ||T1||/||T2|| : 1.2278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.504230 | | 4 1 | 3 2 | 14 | | 0.561753 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.156728 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.156728 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.229362 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.150162 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.154237 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.150162 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.154237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8742 Printed all single excitations greater than 0.155072 Printed all double excitations greater than 0.126304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7763 % Double Excitation Contribution : 18.2237 % ||T1||/||T2|| : 2.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.804009 | | 4 1 | 3 2 | 14 | | 0.408863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.097173 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.097173 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.109032 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.089504 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.089504 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.087189 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.091889 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.100215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.180861 Printed all double excitations greater than 0.085378 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3052919627 8.3074168942 2 0.5618227763 15.2879754245 3 0.5836120583 15.8808919472 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.601109436324231 @@ 4 2 -7.344578622731464 @@ 4 3 -7.322789340786872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8542 % Double Excitation Contribution (+/-): 0.0069 % / 2.1389 % ||T1||/||T2|| : 6.7529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.975975 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046671 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.034772 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.042146 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.051444 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059322 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.049239 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037275 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.038617 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030355 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.036842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197843 Printed all double excitations greater than 0.029297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9779 % Double Excitation Contribution (+/-): 0.0082 % / 2.0139 % ||T1||/||T2|| : 6.9608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.768609 | | 4 1 | 3 2 | 14 | | -0.595409 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035809 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.032084 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.039404 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043280 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035152 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029554 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.028637 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.028933 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8364 % Double Excitation Contribution (+/-): 0.0077 % / 2.1559 % ||T1||/||T2|| : 6.7245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.607064 | | 4 1 | 3 2 | 14 | | 0.776233 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032420 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.035464 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029610 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036289 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032656 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.038766 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.045778 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.038411 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.029853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029418 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.9064013990585673 Iter. 1: Coupled cluster CC3 energy : -7.9066175919501642 Iter. 2: Coupled cluster CC3 energy : -7.9066537786407602 Iter. 3: Coupled cluster CC3 energy : -7.9066665681577266 Iter. 4: Coupled cluster CC3 energy : -7.9066683608894497 Iter. 5: Coupled cluster CC3 energy : -7.9066680126361888 Iter. 6: Coupled cluster CC3 energy : -7.9066678431738886 Iter. 7: Coupled cluster CC3 energy : -7.9066679032017122 Iter. 8: Coupled cluster CC3 energy : -7.9066679289615456 Iter. 9: Coupled cluster CC3 energy : -7.9066679316167230 CC3 energy converged to within 0.10D-07 is -7.906667931617 Final 2-norm of the CC vector function: 3.71680412D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8298778111 Total RSTAR energy: -7.9064013991 Total CC3 energy: -7.9066679316 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.248142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1368264063 3.7232359118 2 0.2316787806 6.3043003133 3 0.2478033882 6.7430732039 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.769841525319833 @@ 1 2 -7.674989150976546 @@ 1 3 -7.658864543452673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6636 % Double Excitation Contribution : 8.3364 % ||T1||/||T2|| : 3.3160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.774734 | | 1 1 | 3 2 | 47 | | -0.504440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073646 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112302 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083717 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099435 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.069690 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067295 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.059139 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.062743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.191482 Printed all double excitations greater than 0.057746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0945 % Double Excitation Contribution : 8.9055 % ||T1||/||T2|| : 3.1983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.862277 | | 1 1 | 3 2 | 47 | | -0.206973 | | 1 1 | 6 2 | 50 | | -0.225930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099451 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.064921 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.062205 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.105603 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117324 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.096235 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060335 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.073989 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.190887 Printed all double excitations greater than 0.059684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2525 % Double Excitation Contribution : 7.7475 % ||T1||/||T2|| : 3.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.530549 | | 1 1 | 2 2 | 46 | | 0.291512 | | 1 1 | 3 2 | 47 | | 0.685604 | | 1 1 | 7 2 | 51 | | -0.236898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059057 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.061680 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.074182 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.058923 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.074093 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.099679 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065888 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.057790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192096 Printed all double excitations greater than 0.055669 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= 0.247803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136826 3.723237 2 0.231679 6.304301 3 0.247803 6.743074 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 -7.658864526454021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6636 % Double Excitation Contribution : 8.3364 % ||T1||/||T2|| : 3.3160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.774734 | | 1 1 | 3 2 | 47 | | -0.504440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073646 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112302 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083717 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099435 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.069690 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067295 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.059139 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.062743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.191482 Printed all double excitations greater than 0.057746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0945 % Double Excitation Contribution : 8.9055 % ||T1||/||T2|| : 3.1983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.862277 | | 1 1 | 3 2 | 47 | | -0.206973 | | 1 1 | 6 2 | 50 | | -0.225930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099451 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.064921 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.062205 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.105603 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117324 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.096235 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060335 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.073989 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.190887 Printed all double excitations greater than 0.059684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2525 % Double Excitation Contribution : 7.7475 % ||T1||/||T2|| : 3.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.530549 | | 1 1 | 2 2 | 46 | | 0.291512 | | 1 1 | 3 2 | 47 | | 0.685604 | | 1 1 | 7 2 | 51 | | -0.236898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059057 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.061680 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.074182 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.058923 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.074093 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.099679 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065888 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.057790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192096 Printed all double excitations greater than 0.055669 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= 0.231679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136828 3.723274 2 0.231680 6.304328 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.674988146463354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6636 % Double Excitation Contribution : 8.3364 % ||T1||/||T2|| : 3.3160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.774733 | | 1 1 | 3 2 | 47 | | -0.504440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073646 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112302 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083716 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099435 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.069690 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067295 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.059139 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.062743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.191482 Printed all double excitations greater than 0.057746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0945 % Double Excitation Contribution : 8.9055 % ||T1||/||T2|| : 3.1983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.862277 | | 1 1 | 3 2 | 47 | | -0.206973 | | 1 1 | 6 2 | 50 | | -0.225930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099451 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.064921 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.062205 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.105603 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117324 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.096235 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060335 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.073989 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.190887 Printed all double excitations greater than 0.059684 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136838 3.723554 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.769829829274451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6688 % Double Excitation Contribution : 8.3312 % ||T1||/||T2|| : 3.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.774758 | | 1 1 | 3 2 | 47 | | -0.504448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073608 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112250 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083690 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099403 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.069677 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067273 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.059131 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.062723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.244419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1238569721 3.3703196544 2 0.2174714992 5.9177005198 3 0.2441304755 6.6431281668 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.782810959533656 @@ 1 2 -7.689196432402139 @@ 1 3 -7.662537456095744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8155 % Double Excitation Contribution (+/-): 0.0144 % / 1.1701 % ||T1||/||T2|| : 9.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.764441 | | 1 1 | 3 2 | 47 | | -0.530384 | | 1 1 | 7 2 | 51 | | 0.236167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035258 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.033248 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033814 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025989 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.023332 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.027314 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2585 % Double Excitation Contribution (+/-): 0.0062 % / 1.7353 % ||T1||/||T2|| : 7.5114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.843638 | | 1 1 | 4 2 | 48 | | 0.311645 | | 1 1 | 6 2 | 50 | | -0.244396 | | 1 1 | 7 2 | 51 | | -0.249651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.045034 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040034 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034222 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.045006 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.041084 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029657 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033973 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027631 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8312 % Double Excitation Contribution (+/-): 0.0090 % / 2.1598 % ||T1||/||T2|| : 6.7164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.611020 | | 1 1 | 3 2 | 47 | | 0.697010 | | 1 1 | 6 2 | 50 | | 0.207190 | | 1 1 | 7 2 | 51 | | -0.247119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061591 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035749 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.052023 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.035358 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.036071 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.031103 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.033283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029453 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= 0.244130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123857 3.370319 2 0.217471 5.917700 3 0.244130 6.643128 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 -7.662537462764766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8155 % Double Excitation Contribution (+/-): 0.0144 % / 1.1701 % ||T1||/||T2|| : 9.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.764441 | | 1 1 | 3 2 | 47 | | -0.530384 | | 1 1 | 7 2 | 51 | | 0.236167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035258 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.033248 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033814 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025989 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.023332 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.027314 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2585 % Double Excitation Contribution (+/-): 0.0062 % / 1.7353 % ||T1||/||T2|| : 7.5114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.843638 | | 1 1 | 4 2 | 48 | | 0.311645 | | 1 1 | 6 2 | 50 | | -0.244396 | | 1 1 | 7 2 | 51 | | -0.249651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.045034 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040034 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034222 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.045006 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.041084 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029657 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033973 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027631 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8312 % Double Excitation Contribution (+/-): 0.0090 % / 2.1598 % ||T1||/||T2|| : 6.7164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.611020 | | 1 1 | 3 2 | 47 | | 0.697010 | | 1 1 | 6 2 | 50 | | 0.207190 | | 1 1 | 7 2 | 51 | | -0.247119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061591 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035749 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.052023 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.035358 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.036071 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.031103 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.033283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029453 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= 0.217471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123856 3.370291 2 0.217471 5.917693 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 -7.689196707879091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8155 % Double Excitation Contribution (+/-): 0.0144 % / 1.1701 % ||T1||/||T2|| : 9.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.764441 | | 1 1 | 3 2 | 47 | | -0.530384 | | 1 1 | 7 2 | 51 | | 0.236166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035258 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.033248 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033814 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025989 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.023332 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.027314 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2585 % Double Excitation Contribution (+/-): 0.0062 % / 1.7353 % ||T1||/||T2|| : 7.5114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.843638 | | 1 1 | 4 2 | 48 | | 0.311645 | | 1 1 | 6 2 | 50 | | -0.244395 | | 1 1 | 7 2 | 51 | | -0.249651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.045034 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040034 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034222 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.045006 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.041084 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029657 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033973 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027631 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026393 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123852 3.370193 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.782815611095597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8155 % Double Excitation Contribution (+/-): 0.0144 % / 1.1701 % ||T1||/||T2|| : 9.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.764441 | | 1 1 | 3 2 | 47 | | -0.530384 | | 1 1 | 7 2 | 51 | | 0.236166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035258 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.033248 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033814 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025989 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.023332 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.027314 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021767 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.308217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1777574954 4.8370275035 2 0.2608918729 7.0992289913 3 0.3078651058 8.3774356797 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.728910436216412 @@ 2 2 -7.645776058697624 @@ 2 3 -7.598802825780966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8906 % Double Excitation Contribution : 9.1094 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.692118 | | 2 1 | 2 2 | 26 | | -0.594840 | | 2 1 | 4 2 | 28 | | 0.195128 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072677 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065177 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077404 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086895 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069736 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066438 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067938 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4986 % Double Excitation Contribution : 8.5014 % ||T1||/||T2|| : 3.2807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.649522 | | 2 1 | 2 2 | 26 | | 0.639452 | | 2 1 | 4 2 | 28 | | -0.276949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064314 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.072359 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.084644 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.073172 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063959 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062043 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067480 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.077699 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0832 % Double Excitation Contribution : 8.9168 % ||T1||/||T2|| : 3.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088103 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.072976 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080055 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103048 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124372 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.100136 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067890 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.083384 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063874 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 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= 0.307865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177758 4.837028 2 0.260892 7.099230 3 0.307865 8.377436 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 -7.598802803541860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8906 % Double Excitation Contribution : 9.1094 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.692118 | | 2 1 | 2 2 | 26 | | -0.594840 | | 2 1 | 4 2 | 28 | | 0.195128 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072677 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065177 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077404 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086895 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069736 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066438 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067938 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4986 % Double Excitation Contribution : 8.5014 % ||T1||/||T2|| : 3.2807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.649522 | | 2 1 | 2 2 | 26 | | 0.639452 | | 2 1 | 4 2 | 28 | | -0.276949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064314 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.072359 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.084644 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.073172 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063959 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062043 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067480 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.077699 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0832 % Double Excitation Contribution : 8.9168 % ||T1||/||T2|| : 3.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088103 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.072976 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080055 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103048 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124372 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.100136 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067890 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.083384 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063874 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 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= 0.260892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177761 4.837135 2 0.260895 7.099314 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.645772926901582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8906 % Double Excitation Contribution : 9.1094 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.692123 | | 2 1 | 2 2 | 26 | | -0.594835 | | 2 1 | 4 2 | 28 | | 0.195126 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072678 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065178 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077404 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086896 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069737 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066438 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067937 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4986 % Double Excitation Contribution : 8.5014 % ||T1||/||T2|| : 3.2807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.649517 | | 2 1 | 2 2 | 26 | | 0.639456 | | 2 1 | 4 2 | 28 | | -0.276951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064313 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.072359 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.084643 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.073171 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063960 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062044 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067481 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.077700 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058314 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177769 4.837331 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.728899284237825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8957 % Double Excitation Contribution : 9.1043 % ||T1||/||T2|| : 3.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.692146 | | 2 1 | 2 2 | 26 | | -0.594847 | | 2 1 | 4 2 | 28 | | 0.195136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072641 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065146 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077378 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086869 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069726 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066405 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067912 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190678 Printed all double excitations greater than 0.060347 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.300585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1573490639 4.2816858337 2 0.2535974163 6.9007367298 3 0.3003010983 8.1716085638 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.749318867684737 @@ 2 2 -7.653070515310761 @@ 2 3 -7.606366833344754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.0107 % / 1.5198 % ||T1||/||T2|| : 8.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.612805 | | 2 1 | 2 2 | 26 | | 0.647116 | | 2 1 | 3 2 | 27 | | -0.283609 | | 2 1 | 4 2 | 28 | | -0.294183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8777 % Double Excitation Contribution (+/-): 0.0080 % / 2.1144 % ||T1||/||T2|| : 6.7911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.766322 | | 2 1 | 2 2 | 26 | | 0.507884 | | 2 1 | 4 2 | 28 | | -0.301864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038992 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036430 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043181 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.051568 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.043098 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030769 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034181 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8906 % Double Excitation Contribution (+/-): 0.0078 % / 2.1016 % ||T1||/||T2|| : 6.8123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.357532 | | 2 1 | 3 2 | 27 | | 0.899554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045177 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029932 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040613 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045099 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.052058 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.045456 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032268 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034030 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029047 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= 0.300301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157349 4.281686 2 0.253597 6.900737 3 0.300301 8.171608 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 -7.606366838557173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.0107 % / 1.5198 % ||T1||/||T2|| : 8.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.612805 | | 2 1 | 2 2 | 26 | | 0.647116 | | 2 1 | 3 2 | 27 | | -0.283609 | | 2 1 | 4 2 | 28 | | -0.294183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8777 % Double Excitation Contribution (+/-): 0.0080 % / 2.1144 % ||T1||/||T2|| : 6.7911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.766322 | | 2 1 | 2 2 | 26 | | 0.507884 | | 2 1 | 4 2 | 28 | | -0.301864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038992 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036430 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043181 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.051568 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.043098 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030769 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034181 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8906 % Double Excitation Contribution (+/-): 0.0078 % / 2.1016 % ||T1||/||T2|| : 6.8123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.357532 | | 2 1 | 3 2 | 27 | | 0.899554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045177 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029932 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040613 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045099 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.052058 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.045456 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032268 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034030 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029047 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= 0.253597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157348 4.281670 2 0.253597 6.900717 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.653071240681814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.0107 % / 1.5198 % ||T1||/||T2|| : 8.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.612807 | | 2 1 | 2 2 | 26 | | 0.647115 | | 2 1 | 3 2 | 27 | | -0.283608 | | 2 1 | 4 2 | 28 | | -0.294182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8777 % Double Excitation Contribution (+/-): 0.0080 % / 2.1144 % ||T1||/||T2|| : 6.7911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.766320 | | 2 1 | 2 2 | 26 | | 0.507886 | | 2 1 | 4 2 | 28 | | -0.301865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038992 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036430 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043181 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.051568 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.043098 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030769 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034181 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029136 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157347 4.281639 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.749320602357108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.0107 % / 1.5198 % ||T1||/||T2|| : 8.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.612807 | | 2 1 | 2 2 | 26 | | 0.647115 | | 2 1 | 3 2 | 27 | | -0.283608 | | 2 1 | 4 2 | 28 | | -0.294182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024743 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.308217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1777574954 4.8370275035 2 0.2608918729 7.0992289913 3 0.3078651058 8.3774356797 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.728910436216411 @@ 3 2 -7.645776058697628 @@ 3 3 -7.598802825780952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8906 % Double Excitation Contribution : 9.1094 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.692118 | | 3 1 | 2 2 | 26 | | -0.594840 | | 3 1 | 4 2 | 28 | | 0.195128 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072677 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065177 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077404 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086895 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069736 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066438 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067938 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4986 % Double Excitation Contribution : 8.5014 % ||T1||/||T2|| : 3.2807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.649522 | | 3 1 | 2 2 | 26 | | 0.639452 | | 3 1 | 4 2 | 28 | | -0.276949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064314 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.072359 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.084644 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.073172 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063959 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062043 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067480 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.077699 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0832 % Double Excitation Contribution : 8.9168 % ||T1||/||T2|| : 3.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088103 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.072976 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080055 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103048 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124372 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.100136 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067890 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.083384 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063874 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 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= 0.307865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177758 4.837028 2 0.260892 7.099230 3 0.307865 8.377436 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 -7.598802803541848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8906 % Double Excitation Contribution : 9.1094 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.692118 | | 3 1 | 2 2 | 26 | | -0.594840 | | 3 1 | 4 2 | 28 | | 0.195128 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072677 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065177 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077404 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086895 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069736 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066438 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067938 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4986 % Double Excitation Contribution : 8.5014 % ||T1||/||T2|| : 3.2807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.649522 | | 3 1 | 2 2 | 26 | | 0.639452 | | 3 1 | 4 2 | 28 | | -0.276949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064314 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.072359 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.084644 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.073172 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063959 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062043 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067480 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.077699 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0832 % Double Excitation Contribution : 8.9168 % ||T1||/||T2|| : 3.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088103 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.072976 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080055 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103048 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124372 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.100136 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067890 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.083384 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063874 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 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= 0.260892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177761 4.837135 2 0.260895 7.099314 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.645772926901585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8906 % Double Excitation Contribution : 9.1094 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.692123 | | 3 1 | 2 2 | 26 | | -0.594835 | | 3 1 | 4 2 | 28 | | 0.195126 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072678 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065178 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077404 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086896 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069737 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066438 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067937 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4986 % Double Excitation Contribution : 8.5014 % ||T1||/||T2|| : 3.2807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.649517 | | 3 1 | 2 2 | 26 | | 0.639456 | | 3 1 | 4 2 | 28 | | -0.276951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064313 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.072359 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.084643 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.073171 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063960 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062044 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067481 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.077700 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058314 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177769 4.837331 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.728899284237825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8957 % Double Excitation Contribution : 9.1043 % ||T1||/||T2|| : 3.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.692146 | | 3 1 | 2 2 | 26 | | -0.594847 | | 3 1 | 4 2 | 28 | | 0.195136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072641 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065146 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077378 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086869 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069726 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066405 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067912 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190678 Printed all double excitations greater than 0.060347 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.300585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1573490639 4.2816858337 2 0.2535974163 6.9007367298 3 0.3003010983 8.1716085638 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.749318867684736 @@ 3 2 -7.653070515310763 @@ 3 3 -7.606366833344742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.0107 % / 1.5198 % ||T1||/||T2|| : 8.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.612805 | | 3 1 | 2 2 | 26 | | 0.647116 | | 3 1 | 3 2 | 27 | | -0.283609 | | 3 1 | 4 2 | 28 | | -0.294183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8777 % Double Excitation Contribution (+/-): 0.0080 % / 2.1144 % ||T1||/||T2|| : 6.7911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.766322 | | 3 1 | 2 2 | 26 | | 0.507884 | | 3 1 | 4 2 | 28 | | -0.301864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038992 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036430 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043181 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.051568 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.043098 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030769 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034181 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8906 % Double Excitation Contribution (+/-): 0.0078 % / 2.1016 % ||T1||/||T2|| : 6.8123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.357532 | | 3 1 | 3 2 | 27 | | 0.899554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045177 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029932 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040613 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045099 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.052058 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.045456 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032268 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034030 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029047 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= 0.300301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157349 4.281686 2 0.253597 6.900737 3 0.300301 8.171608 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 -7.606366838557164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.0107 % / 1.5198 % ||T1||/||T2|| : 8.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.612805 | | 3 1 | 2 2 | 26 | | 0.647116 | | 3 1 | 3 2 | 27 | | -0.283609 | | 3 1 | 4 2 | 28 | | -0.294183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8777 % Double Excitation Contribution (+/-): 0.0080 % / 2.1144 % ||T1||/||T2|| : 6.7911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.766322 | | 3 1 | 2 2 | 26 | | 0.507884 | | 3 1 | 4 2 | 28 | | -0.301864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038992 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036430 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043181 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.051568 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.043098 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030769 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034181 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8906 % Double Excitation Contribution (+/-): 0.0078 % / 2.1016 % ||T1||/||T2|| : 6.8123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.357532 | | 3 1 | 3 2 | 27 | | 0.899554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045177 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029932 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040613 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045099 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.052058 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.045456 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032268 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034030 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029047 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= 0.253597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157348 4.281670 2 0.253597 6.900717 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.653071240681816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.0107 % / 1.5198 % ||T1||/||T2|| : 8.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.612807 | | 3 1 | 2 2 | 26 | | 0.647115 | | 3 1 | 3 2 | 27 | | -0.283608 | | 3 1 | 4 2 | 28 | | -0.294182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8777 % Double Excitation Contribution (+/-): 0.0080 % / 2.1144 % ||T1||/||T2|| : 6.7911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.766320 | | 3 1 | 2 2 | 26 | | 0.507886 | | 3 1 | 4 2 | 28 | | -0.301865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038992 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036430 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043181 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.051568 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.043098 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030769 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034181 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029136 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157347 4.281639 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.749320602357108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4695 % Double Excitation Contribution (+/-): 0.0107 % / 1.5198 % ||T1||/||T2|| : 8.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.612807 | | 3 1 | 2 2 | 26 | | 0.647115 | | 3 1 | 3 2 | 27 | | -0.283608 | | 3 1 | 4 2 | 28 | | -0.294182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024743 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.580036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3050703101 8.3013854184 2 0.5420982876 14.7512447835 3 0.5784350951 15.7400196125 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.601597621545538 @@ 4 2 -7.364569644015424 @@ 4 3 -7.328232836547459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1439 % Double Excitation Contribution : 8.8561 % ||T1||/||T2|| : 3.2081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.942518 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093535 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.069212 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084111 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.102891 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117064 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.096616 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073156 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075978 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.071649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.190939 Printed all double excitations greater than 0.059518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8092 % Double Excitation Contribution : 49.1908 % ||T1||/||T2|| : 1.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.449322 | | 4 1 | 3 2 | 14 | | 0.526897 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.183371 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.183371 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.262211 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.167959 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.172834 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.167959 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.172834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8554 Printed all single excitations greater than 0.142561 Printed all double excitations greater than 0.140272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7714 % Double Excitation Contribution : 22.2286 % ||T1||/||T2|| : 1.8705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.833666 | | 4 1 | 3 2 | 14 | | 0.278841 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.121093 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.121093 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.131889 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.098923 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.098923 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.094832 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.097872 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.106853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.176376 Printed all double excitations greater than 0.094294 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= 0.578435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305070 8.301388 2 0.542100 14.751288 3 0.578436 15.740036 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.328232227609803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1439 % Double Excitation Contribution : 8.8561 % ||T1||/||T2|| : 3.2081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.942518 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093535 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.069212 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084111 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.102891 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117064 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.096616 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073156 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075978 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.071649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.190939 Printed all double excitations greater than 0.059518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8103 % Double Excitation Contribution : 49.1897 % ||T1||/||T2|| : 1.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.449342 | | 4 1 | 3 2 | 14 | | 0.526890 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.183368 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.183368 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.262208 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.167957 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.172832 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.167957 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.172832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8554 Printed all single excitations greater than 0.142563 Printed all double excitations greater than 0.140271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7703 % Double Excitation Contribution : 22.2297 % ||T1||/||T2|| : 1.8704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.833655 | | 4 1 | 3 2 | 14 | | 0.278853 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.121097 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.121097 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.131895 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.098927 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.098927 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.094832 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.097871 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.106852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.176375 Printed all double excitations greater than 0.094297 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= 0.542100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305073 8.301457 2 0.542136 14.752260 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.364532319385412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1440 % Double Excitation Contribution : 8.8560 % ||T1||/||T2|| : 3.2081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.942519 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093535 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.069212 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084112 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.102891 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117065 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.096616 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073156 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075978 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.071649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.190939 Printed all double excitations greater than 0.059518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8103 % Double Excitation Contribution : 49.1897 % ||T1||/||T2|| : 1.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.449343 | | 4 1 | 3 2 | 14 | | 0.526891 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.183368 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.183368 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.262208 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.167957 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.172832 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.167957 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.172832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8554 Printed all single excitations greater than 0.142563 Printed all double excitations greater than 0.140271 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.305073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305090 8.301912 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.601578277832656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1535 % Double Excitation Contribution : 8.8465 % ||T1||/||T2|| : 3.2100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.942570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093441 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.069158 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084035 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.102823 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116995 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.096581 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073120 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075965 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.071640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.190949 Printed all double excitations greater than 0.059486 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.583612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3049929352 8.2992799419 2 0.5615462148 15.2804498022 3 0.5832957084 15.8722836284 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.601674996384668 @@ 4 2 -7.345121716831830 @@ 4 3 -7.323372223250914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7918 % Double Excitation Contribution (+/-): 0.0074 % / 2.2007 % ||T1||/||T2|| : 6.6548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.975676 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047771 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.035358 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043129 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052202 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060322 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.049743 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037808 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039071 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030521 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197780 Printed all double excitations greater than 0.029720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9154 % Double Excitation Contribution (+/-): 0.0087 % / 2.0759 % ||T1||/||T2|| : 6.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.768898 | | 4 1 | 3 2 | 14 | | -0.594605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.036684 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.032859 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.040024 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044059 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035554 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030009 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.028909 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029306 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7635 % Double Excitation Contribution (+/-): 0.0082 % / 2.2283 % ||T1||/||T2|| : 6.6115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.605943 | | 4 1 | 3 2 | 14 | | 0.776626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032852 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.035982 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.037093 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.033371 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.039290 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.046563 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.038793 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029910 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= 0.583296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304993 8.299280 2 0.561546 15.280450 3 0.583296 15.872283 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 -7.323372228711386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7918 % Double Excitation Contribution (+/-): 0.0074 % / 2.2007 % ||T1||/||T2|| : 6.6548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.975676 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047771 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.035358 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043129 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052202 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060322 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.049743 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037808 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039071 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030521 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197780 Printed all double excitations greater than 0.029720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9154 % Double Excitation Contribution (+/-): 0.0087 % / 2.0759 % ||T1||/||T2|| : 6.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.768898 | | 4 1 | 3 2 | 14 | | -0.594605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.036684 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.032859 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.040024 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044059 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035554 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030009 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.028909 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029306 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7635 % Double Excitation Contribution (+/-): 0.0082 % / 2.2283 % ||T1||/||T2|| : 6.6115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.605943 | | 4 1 | 3 2 | 14 | | 0.776626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032852 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.035982 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.037093 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.033371 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.039290 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.046563 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.038793 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029910 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= 0.561546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304992 8.299266 2 0.561546 15.280439 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 -7.345122102028746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7918 % Double Excitation Contribution (+/-): 0.0074 % / 2.2007 % ||T1||/||T2|| : 6.6548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.975676 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047771 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.035358 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043129 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052202 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060322 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.049743 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037808 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039071 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030521 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197780 Printed all double excitations greater than 0.029720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9154 % Double Excitation Contribution (+/-): 0.0087 % / 2.0759 % ||T1||/||T2|| : 6.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.768898 | | 4 1 | 3 2 | 14 | | -0.594605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.036684 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.032859 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.040024 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044059 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035554 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030009 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.028909 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029306 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028876 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305005 8.299599 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.601663256836476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7943 % Double Excitation Contribution (+/-): 0.0074 % / 2.1983 % ||T1||/||T2|| : 6.6586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.975689 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047718 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.035327 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043086 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052163 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060284 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.049726 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037791 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039064 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030523 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029703 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8298778111 Total MP2 energy: -7.8939993461 Total CC2 energy: -7.8941141499 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1451541 | 3.94984 | 31857.648 | 96.52 | | ^1A1 | 2 | 0.2387543 | 6.49684 | 52400.512 | 95.49 | | ^1A1 | 3 | 0.2530802 | 6.88666 | 55544.673 | 95.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1263740 | 3.43881 | 27735.886 | 99.49 | | ^3A1 | 2 | 0.2220121 | 6.04126 | 48726.030 | 99.22 | | ^3A1 | 3 | 0.2489419 | 6.77405 | 54636.438 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1862671 | 5.06859 | 40880.903 | 95.67 | | ^1B1 | 2 | 0.2667370 | 7.25828 | 58542.006 | 95.47 | | ^1B1 | 3 | 0.3163074 | 8.60716 | 69421.440 | 95.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1621136 | 4.41133 | 35579.818 | 99.47 | | ^3B1 | 2 | 0.2584825 | 7.03367 | 56730.346 | 98.89 | | ^3B1 | 3 | 0.3076498 | 8.37158 | 67521.319 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1862671 | 5.06859 | 40880.903 | 95.67 | | ^1B2 | 2 | 0.2667370 | 7.25828 | 58542.006 | 95.47 | | ^1B2 | 3 | 0.3163074 | 8.60716 | 69421.440 | 95.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1621136 | 4.41133 | 35579.818 | 99.47 | | ^3B2 | 2 | 0.2584825 | 7.03367 | 56730.346 | 98.89 | | ^3B2 | 3 | 0.3076498 | 8.37158 | 67521.319 | 99.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3122872 | 8.49777 | 68539.113 | 95.49 | | ^1A2 | 2 | 0.5699866 | 15.51013 | 125097.605 | 95.12 | | ^1A2 | 3 | 0.5934148 | 16.14764 | 130239.483 | 95.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3131864 | 8.52224 | 68736.470 | 99.08 | | ^3A2 | 2 | 0.5695792 | 15.49904 | 125008.177 | 99.18 | | ^3A2 | 3 | 0.5925750 | 16.12479 | 130055.178 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7489600261 2 ^1A1 -7.6553598489 3 ^1A1 -7.6410339940 1 ^3A1 -7.7677401551 2 ^3A1 -7.6721020181 3 ^3A1 -7.6451722212 1 ^1B1 -7.7078470471 2 ^1B1 -7.6273771436 3 ^1B1 -7.5778067923 1 ^3B1 -7.7320005702 2 ^3B1 -7.6356316719 3 ^3B1 -7.5864643814 1 ^1B2 -7.7078470471 2 ^1B2 -7.6273771436 3 ^1B2 -7.5778067923 1 ^3B2 -7.7320005702 2 ^3B2 -7.6356316719 3 ^3B2 -7.5864643814 1 ^1A2 -7.5818269719 2 ^1A2 -7.3241275181 3 ^1A2 -7.3006993964 1 ^3A2 -7.5809277464 2 ^3A2 -7.3245349797 3 ^3A2 -7.3015391512 Total SCF energy: -7.8298778111 Total RSTAR energy: -7.8941141499 Total CCSD energy: -7.9064013991 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1373288 | 3.73691 | 30140.192 | 91.96 | | ^1A1 | 2 | 0.2320708 | 6.31497 | 50933.649 | 91.30 | | ^1A1 | 3 | 0.2481417 | 6.75228 | 54460.800 | 92.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1238937 | 3.37132 | 27191.524 | 98.85 | | ^3A1 | 2 | 0.2176949 | 5.92378 | 47778.498 | 98.31 | | ^3A1 | 3 | 0.2444187 | 6.65097 | 53643.711 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1781972 | 4.84899 | 39109.763 | 91.14 | | ^1B1 | 2 | 0.2612421 | 7.10876 | 57336.018 | 91.72 | | ^1B1 | 3 | 0.3082171 | 8.38701 | 67645.827 | 91.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1575345 | 4.28673 | 34574.822 | 98.52 | | ^3B1 | 2 | 0.2538897 | 6.90869 | 55722.350 | 97.94 | | ^3B1 | 3 | 0.3005847 | 8.17933 | 65970.726 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1781972 | 4.84899 | 39109.763 | 91.14 | | ^1B2 | 2 | 0.2612421 | 7.10876 | 57336.018 | 91.72 | | ^1B2 | 3 | 0.3082171 | 8.38701 | 67645.827 | 91.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1575345 | 4.28673 | 34574.822 | 98.52 | | ^3B2 | 2 | 0.2538897 | 6.90869 | 55722.350 | 97.94 | | ^3B2 | 3 | 0.3005847 | 8.17933 | 65970.726 | 97.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3054275 | 8.31110 | 67033.583 | 91.37 | | ^1A2 | 2 | 0.5464291 | 14.86909 | 119927.328 | 60.12 | | ^1A2 | 3 | 0.5800363 | 15.78359 | 127303.243 | 81.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3052920 | 8.30742 | 67003.840 | 97.85 | | ^3A2 | 2 | 0.5618228 | 15.28798 | 123305.846 | 97.98 | | ^3A2 | 3 | 0.5836121 | 15.88089 | 128088.040 | 97.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7690725775 2 ^1A1 -7.6743306148 3 ^1A1 -7.6582597318 1 ^3A1 -7.7825076974 2 ^3A1 -7.6887065426 3 ^3A1 -7.6619826664 1 ^1B1 -7.7282042042 2 ^1B1 -7.6451592774 3 ^1B1 -7.5981843305 1 ^3B1 -7.7488669192 2 ^3B1 -7.6525116888 3 ^3B1 -7.6058166499 1 ^1B2 -7.7282042042 2 ^1B2 -7.6451592774 3 ^1B2 -7.5981843305 1 ^3B2 -7.7488669192 2 ^3B2 -7.6525116888 3 ^3B2 -7.6058166499 1 ^1A2 -7.6009739174 2 ^1A2 -7.3599722834 3 ^1A2 -7.3263651407 1 ^3A2 -7.6011094363 2 ^3A2 -7.3445786227 3 ^3A2 -7.3227893408 Total SCF energy: -7.8298778111 Total RSTAR energy: -7.9064013991 Total CC3 energy: -7.9066679316 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1368381 | 3.72355 | 30032.492 | 91.67 | | ^1A1 | 2 | 0.2316798 | 6.30433 | 50847.835 | 91.09 | | ^1A1 | 3 | 0.2478034 | 6.74307 | 54386.560 | 92.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1238523 | 3.37019 | 27182.442 | 98.82 | | ^3A1 | 2 | 0.2174712 | 5.91769 | 47729.416 | 98.26 | | ^3A1 | 3 | 0.2441305 | 6.64313 | 53580.444 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1777686 | 4.83733 | 39015.708 | 90.90 | | ^1B1 | 2 | 0.2608950 | 7.09931 | 57259.834 | 91.50 | | ^1B1 | 3 | 0.3078651 | 8.37744 | 67568.585 | 91.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1573473 | 4.28164 | 34533.747 | 98.47 | | ^3B1 | 2 | 0.2535967 | 6.90072 | 55658.040 | 97.88 | | ^3B1 | 3 | 0.3003011 | 8.17161 | 65908.471 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1777686 | 4.83733 | 39015.708 | 90.90 | | ^1B2 | 2 | 0.2608950 | 7.09931 | 57259.834 | 91.50 | | ^1B2 | 3 | 0.3078651 | 8.37744 | 67568.585 | 91.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1573473 | 4.28164 | 34533.747 | 98.47 | | ^3B2 | 2 | 0.2535967 | 6.90072 | 55658.040 | 97.88 | | ^3B2 | 3 | 0.3003011 | 8.17161 | 65908.471 | 97.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3050897 | 8.30191 | 66959.439 | 91.15 | | ^1A2 | 2 | 0.5421356 | 14.75226 | 118985.013 | 50.81 | | ^1A2 | 3 | 0.5784357 | 15.74004 | 126951.962 | 77.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3050047 | 8.29960 | 66940.788 | 97.79 | | ^3A2 | 2 | 0.5615458 | 15.28044 | 123245.063 | 97.92 | | ^3A2 | 3 | 0.5832957 | 15.87228 | 128018.608 | 97.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7698298293 2 ^1A1 -7.6749881465 3 ^1A1 -7.6588645265 1 ^3A1 -7.7828156111 2 ^3A1 -7.6891967079 3 ^3A1 -7.6625374628 1 ^1B1 -7.7288992842 2 ^1B1 -7.6457729269 3 ^1B1 -7.5988028035 1 ^3B1 -7.7493206024 2 ^3B1 -7.6530712407 3 ^3B1 -7.6063668386 1 ^1B2 -7.7288992842 2 ^1B2 -7.6457729269 3 ^1B2 -7.5988028035 1 ^3B2 -7.7493206024 2 ^3B2 -7.6530712407 3 ^3B2 -7.6063668386 1 ^1A2 -7.6015782778 2 ^1A2 -7.3645323194 3 ^1A2 -7.3282322276 1 ^3A2 -7.6016632568 2 ^3A2 -7.3451221020 3 ^3A2 -7.3233722287 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2397.423 617.437 Date and time (Linux) : Sat Jan 18 07:32:18 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 40 minutes 0 seconds Total wall time used in DALTON: 10 minutes 18 seconds Date and time (Linux) : Sat Jan 18 07:32:18 2020 Host name : nazare094.cluster