************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:26:54 2020 Host name : nazare106 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.300 ******************************************************************* *********** 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 -0.28888916 Isotope 1 1 : 0.00000000 0.00000000 2.01111084 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 -0.2888891589 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.305423 0.000000 1.000000 0.000000 IC 1.305423 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 387138.14 MHz ( 12.913538 cm-1) @ Nuclear repulsion energy : 1.304347826087 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.14444336 2.90888470 9.70299492 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 2.35 seconds Total CPU time used in HERMIT: 2.65 seconds Total wall time used in HERMIT: 0.69 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.498994 -0.574880 -0.164311 -0.065815 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.84 seconds WALL time used in FORMSUP is 0.27 seconds @ 1 -7.92309962956 7.49D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.942635 @ MULPOP Li 0.59; H -0.59; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.95467468261 1.45D-01 -3.16D-02 2 0 0 0 Virial theorem: -V/T = 1.967122 @ MULPOP Li 0.35; H -0.35; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.95725364402 2.88D-02 -2.58D-03 2 0 0 0 Virial theorem: -V/T = 1.970702 @ MULPOP Li 0.29; H -0.29; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.95746745839 6.73D-03 -2.14D-04 2 0 0 0 Virial theorem: -V/T = 1.971135 @ MULPOP Li 0.28; H -0.28; ----------------------------------------------------------------------------- @ 5 -7.95748913581 1.63D-03 -2.17D-05 2 0 0 0 Virial theorem: -V/T = 1.971178 @ MULPOP Li 0.28; H -0.28; ----------------------------------------------------------------------------- @ 6 -7.95749074829 3.00D-04 -1.61D-06 2 0 0 0 Virial theorem: -V/T = 1.971208 @ MULPOP Li 0.28; H -0.28; ----------------------------------------------------------------------------- @ 7 -7.95749079913 3.10D-05 -5.08D-08 2 0 0 0 Virial theorem: -V/T = 1.971218 @ MULPOP Li 0.28; H -0.28; ----------------------------------------------------------------------------- @ 8 -7.95749079948 2.88D-06 -3.51D-10 2 0 0 0 Virial theorem: -V/T = 1.971218 @ MULPOP Li 0.28; H -0.28; ----------------------------------------------------------------------------- @ 9 -7.95749079949 4.31D-07 -2.82D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.957490799486 4.31D-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 -2.41941627 -0.31917371 0.00012082 0.05098137 0.05898593 0.14695146 0.17049786 0.18090798 0.20517908 0.35275798 0.38909353 0.43318367 0.46232114 0.50724207 0.51115061 0.67319920 0.79626979 0.86752091 0.97942494 1.00204187 1.11941168 1.23106967 2 B1 0.03115482 0.10400512 0.17750589 0.28547836 0.45847531 0.49295220 0.49342755 0.66428068 0.99535226 1.09691205 1.25151265 1.27106204 1.35706913 1.46839518 1.54404774 1.97483584 2.51914540 3.38347108 4.36124697 5.10724019 3 B2 0.03115482 0.10400512 0.17750589 0.28547836 0.45847531 0.49295220 0.49342755 0.66428068 0.99535226 1.09691205 1.25151265 1.27106204 1.35706913 1.46839518 1.54404774 1.97483584 2.51914540 3.38347108 4.36124697 5.10724019 4 A2 0.17049786 0.46232114 0.51115061 1.00204187 1.23106967 1.25035759 1.35618175 1.98505424 2.85222110 6.35748684 8.74489322 E(LUMO) : 0.00012082 au (symmetry 1) - E(HOMO) : -0.31917371 au (symmetry 1) ------------------------------------------ gap : 0.31929452 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.309 0.388 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.957490799486 @ Nuclear repulsion: 1.304347826087 @ Electronic energy: -9.261838625573 @ Final gradient norm: 0.000000431434 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0002 -0.0145 0.0064 -0.0471 -0.0307 0.0513 -0.0000 2 Li :s 0.0097 0.2362 0.0762 -0.0284 0.0515 0.1235 -0.0000 3 Li :s 0.0010 0.0782 10.6368 -22.1349 -30.3527 31.9072 -0.0000 4 Li :s -0.0232 0.3702 -18.1124 42.6030 50.1998 -57.3831 0.0000 5 Li :s 0.0009 0.0137 2.5890 -4.7190 -4.7929 4.0285 -0.0000 6 Li :pz -0.0204 0.1019 -0.0383 -0.0038 -0.0349 0.0222 -0.0000 7 Li :pz -0.0185 0.1385 0.3354 1.8427 -2.1506 -2.4423 0.0000 8 Li :pz -0.0008 0.0528 0.1020 1.0701 -1.7900 -1.0644 0.0000 9 Li :pz 0.0001 0.0031 -0.5481 -1.1721 1.2052 0.6030 -0.0000 10 Li :dxx 0.0000 -0.0030 -0.0341 0.0023 0.0819 -0.1724 -0.4090 11 Li :dyy 0.0000 -0.0030 -0.0341 0.0023 0.0819 -0.1724 0.4090 12 Li :dzz -0.0079 0.0150 0.0453 0.3225 -0.2111 -0.1451 0.0000 13 Li :dxx -0.0010 -0.0192 0.1149 -0.2946 -0.1180 1.2776 1.8354 14 Li :dyy -0.0010 -0.0192 0.1149 -0.2946 -0.1180 1.2776 -1.8354 15 Li :dzz 0.0030 -0.0135 -0.0430 -0.7592 0.1238 -0.5127 -0.0000 16 Li :dxx 0.0034 -0.0335 1.9529 -4.7422 -5.4637 6.2443 -0.9094 17 Li :dyy 0.0034 -0.0335 1.9529 -4.7422 -5.4637 6.2443 0.9094 18 Li :dzz 0.0028 -0.0264 2.0741 -4.4168 -5.6866 7.5634 -0.0000 19 Li :fxxz 0.0008 0.0008 -0.0161 -0.0803 0.0819 0.1440 -0.0139 20 Li :fyyz 0.0008 0.0008 -0.0161 -0.0803 0.0819 0.1440 0.0139 21 Li :fzzz -0.0022 0.0071 0.0004 0.0031 -0.0104 -0.0172 0.0000 22 Li :fxxz 0.0014 -0.0040 -0.0424 -0.1934 0.2249 0.3574 0.0411 23 Li :fyyz 0.0014 -0.0040 -0.0424 -0.1934 0.2249 0.3574 -0.0411 24 Li :fzzz 0.0011 -0.0024 -0.0280 -0.1451 0.1612 0.3287 -0.0000 25 Li :g500 0.0003 0.0004 -0.0074 -0.0017 0.0132 -0.0604 -0.1396 26 Li :g500 0.0007 0.0007 -0.0149 -0.0033 0.0265 -0.1207 0.0000 27 Li :g500 -0.0001 0.0014 0.0024 0.0531 -0.0158 -0.0136 -0.1401 28 Li :g500 0.0003 0.0004 -0.0074 -0.0017 0.0132 -0.0604 0.1396 29 Li :g500 -0.0001 0.0014 0.0024 0.0531 -0.0158 -0.0136 0.1401 30 Li :g500 -0.0009 0.0023 0.0135 0.0708 -0.0480 0.0211 0.0000 31 H :s 0.0297 0.8337 -0.1199 0.0857 -0.1086 0.1523 -0.0000 32 H :s -0.0025 -0.0326 0.0133 0.0417 -0.0448 -0.0836 0.0000 33 H :s 0.0296 -0.1748 -0.2809 -1.4426 1.6233 2.5494 -0.0000 34 H :s -0.0065 0.0004 -0.2970 -0.8574 1.1742 -1.5568 0.0000 35 H :pz -0.0001 0.0032 0.0080 0.0108 -0.0223 0.0629 -0.0000 36 H :pz -0.0045 -0.0230 -0.0286 -0.0406 0.0850 -0.2437 0.0000 37 H :pz -0.0123 -0.0013 0.0938 0.4112 -0.4779 -0.5726 0.0000 41 H :dxx -0.0001 0.0018 0.0009 0.0109 -0.0097 -0.0295 0.0010 42 H :dyy -0.0001 0.0018 0.0009 0.0109 -0.0097 -0.0295 -0.0010 43 H :dzz 0.0012 0.0060 -0.0025 -0.0109 0.0109 0.0188 -0.0000 44 H :fxxz 0.0003 0.0019 0.0027 0.0039 -0.0081 0.0229 -0.0001 45 H :fyyz 0.0003 0.0019 0.0027 0.0039 -0.0081 0.0229 0.0001 46 H :fzzz 0.0001 0.0012 0.0031 0.0048 -0.0092 0.0221 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0673 -0.0177 -0.1833 0.0940 0.0161 2 Li :s 0.2888 0.0068 -0.2296 0.3465 0.2214 3 Li :s 58.2431 16.3096 -36.9248 -51.9564 -39.4161 4 Li :s -98.9595 -13.1989 63.4425 92.0260 65.3151 5 Li :s 6.5100 0.4610 -2.7619 -4.6802 -3.1012 6 Li :pz -0.0337 -0.1102 -0.1086 0.0100 0.0036 7 Li :pz 1.1056 5.8809 9.3287 -3.2851 -2.5604 8 Li :pz 0.2706 4.8919 -1.7496 1.5593 -0.9477 9 Li :pz -0.1472 -1.3036 0.0217 -0.2252 0.2640 10 Li :dxx 0.0310 -0.1621 -0.1162 0.0989 -0.5126 11 Li :dyy 0.0310 -0.1621 -0.1162 0.0989 -0.5126 12 Li :dzz -0.0401 0.6991 2.1384 -1.5526 0.3049 13 Li :dxx -0.3042 0.0251 -1.4459 0.0091 2.7488 14 Li :dyy -0.3042 0.0251 -1.4459 0.0091 2.7488 15 Li :dzz 0.9422 -1.1660 -3.8476 4.9055 -2.6925 16 Li :dxx 11.6768 1.3857 -8.1057 -11.0926 -8.6065 17 Li :dyy 11.6768 1.3857 -8.1057 -11.0926 -8.6065 18 Li :dzz 10.8393 3.2259 -10.2541 -10.9749 -7.4063 19 Li :fxxz -0.0687 -0.2023 -0.6310 0.2024 0.1201 20 Li :fyyz -0.0687 -0.2023 -0.6310 0.2024 0.1201 21 Li :fzzz 0.0215 -0.0091 0.1776 -0.0885 -0.0267 22 Li :fxxz -0.2098 -0.5658 -1.5824 0.5672 0.3269 23 Li :fyyz -0.2098 -0.5658 -1.5824 0.5672 0.3269 24 Li :fzzz -0.1835 -0.3131 -1.5991 0.5304 0.3509 25 Li :g500 0.0327 -0.0380 -0.0133 0.0251 -0.1941 26 Li :g500 0.0655 -0.0761 -0.0266 0.0503 -0.3883 27 Li :g500 -0.0109 0.0800 0.3092 -0.3798 -0.0072 28 Li :g500 0.0327 -0.0380 -0.0133 0.0251 -0.1941 29 Li :g500 -0.0109 0.0800 0.3092 -0.3798 -0.0072 30 Li :g500 -0.0277 0.1639 0.4489 -0.4552 0.1643 31 H :s -0.0034 -0.3210 0.2153 0.2183 -0.2267 32 H :s 0.0401 0.1393 0.3203 -0.1230 -0.0501 33 H :s -1.4145 -3.8182 -12.1137 4.4721 2.1753 34 H :s 0.9327 -7.8870 15.6941 -7.3653 0.2462 35 H :pz -0.0196 0.1149 -0.2276 0.0241 0.0453 36 H :pz 0.0718 -0.4219 0.8755 -0.0943 -0.1890 37 H :pz 0.3104 1.3418 2.5474 -0.9513 -0.5631 40 H :dzz 0.0011 0.0013 0.0107 -0.0006 -0.0032 41 H :dxx 0.0118 0.0207 0.1071 -0.0266 -0.0209 42 H :dyy 0.0118 0.0207 0.1071 -0.0266 -0.0209 43 H :dzz -0.0053 -0.0392 -0.0374 -0.0007 0.0202 44 H :fxxz -0.0072 0.0414 -0.0867 0.0122 0.0157 45 H :fyyz -0.0072 0.0414 -0.0867 0.0122 0.0157 46 H :fzzz -0.0064 0.0447 -0.0809 0.0079 0.0164 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0175 -0.0677 -0.0245 -0.1015 -0.0137 0.0387 0.0000 2 Li :px 0.1736 0.2852 -0.0056 -1.6178 -0.0695 0.2948 -0.0000 3 Li :px -0.5070 -2.1415 -0.2994 2.8151 0.1261 0.0538 -0.0000 4 Li :px 1.2508 1.3136 0.1182 -0.9684 -0.0363 -0.0207 0.0000 5 Li :dxz -0.0841 0.1031 -0.8062 -0.0696 1.5422 -1.0175 -0.0000 6 Li :dxz 0.3620 -0.4733 3.6455 0.4843 -7.0374 4.9972 -0.0000 7 Li :dxz -0.1793 0.3279 -1.7727 -0.0643 1.5231 -0.9864 0.0000 8 Li :fxxx -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 0.0823 9 Li :fxyy -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 -0.2470 10 Li :fxzz -0.0125 -0.0331 -0.0237 0.1016 -0.1109 -0.1690 -0.0000 11 Li :fxxx 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 -0.2633 12 Li :fxyy 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 0.7898 13 Li :fxzz 0.0277 0.0599 0.0870 -0.2405 0.5534 0.7220 0.0000 14 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 0.0067 15 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 -0.0200 16 Li :g500 -0.0288 0.0342 -0.2724 -0.0285 0.5590 -0.3297 -0.0000 17 H :px -0.0062 -0.0054 -0.0495 0.0312 -0.1451 -0.3112 -0.0000 18 H :px 0.0255 0.0136 0.1735 -0.1269 0.5392 1.1905 0.0000 19 H :px 0.0031 0.0060 -0.1031 -0.0100 -0.4146 -0.7345 0.0000 21 H :dxz -0.0020 -0.0040 -0.0011 0.0167 -0.0300 -0.0292 -0.0000 22 H :fxxx -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 -0.0004 23 H :fxyy -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 0.0013 24 H :fxzz -0.0027 -0.0021 -0.0189 0.0129 -0.0503 -0.1157 -0.0000 Orbital 8 9 10 1 Li :px 0.3318 0.0359 0.0444 2 Li :px -0.1093 -0.2161 2.1152 3 Li :px 2.3506 0.0748 -0.0195 4 Li :px -0.6348 -0.0159 0.0052 5 Li :dxz -0.0636 3.0138 0.8006 6 Li :dxz 0.1603 -11.5994 -1.0972 7 Li :dxz 0.0046 1.4486 0.1648 8 Li :fxxx 0.1632 0.0126 -0.0025 9 Li :fxyy 0.1632 0.0126 -0.0025 10 Li :fxzz 0.2213 -0.1037 0.0672 11 Li :fxxx -0.4815 0.0051 -0.2590 12 Li :fxyy -0.4815 0.0051 -0.2590 13 Li :fxzz -0.5284 -0.0537 0.4552 14 Li :g500 -0.0303 1.0452 0.3103 15 Li :g500 -0.0303 1.0452 0.3103 16 Li :g500 -0.0140 1.0694 0.2452 17 H :px 0.0771 0.2343 -1.1377 18 H :px -0.2778 -0.8292 4.2373 19 H :px 0.0251 0.5967 -3.7779 20 H :dxz -0.0057 0.0011 -0.0109 21 H :dxz 0.0259 -0.0358 0.0576 22 H :fxxx 0.0281 0.0843 -0.4189 23 H :fxyy 0.0281 0.0843 -0.4189 24 H :fxzz 0.0306 0.0908 -0.4208 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0175 -0.0677 -0.0245 -0.1015 -0.0137 0.0387 0.0000 2 Li :py 0.1736 0.2852 -0.0056 -1.6178 -0.0695 0.2948 -0.0000 3 Li :py -0.5070 -2.1415 -0.2994 2.8151 0.1261 0.0538 -0.0000 4 Li :py 1.2508 1.3136 0.1182 -0.9684 -0.0363 -0.0207 0.0000 5 Li :dyz -0.0841 0.1031 -0.8062 -0.0696 1.5422 -1.0175 -0.0000 6 Li :dyz 0.3620 -0.4733 3.6455 0.4843 -7.0374 4.9972 -0.0000 7 Li :dyz -0.1793 0.3279 -1.7727 -0.0643 1.5231 -0.9864 0.0000 8 Li :fxxy -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 -0.2470 9 Li :fyyy -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 0.0823 10 Li :fyzz -0.0125 -0.0331 -0.0237 0.1016 -0.1109 -0.1690 -0.0000 11 Li :fxxy 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 0.7898 12 Li :fyyy 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 -0.2633 13 Li :fyzz 0.0277 0.0599 0.0870 -0.2405 0.5534 0.7220 0.0000 14 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 -0.0200 15 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 0.0067 16 Li :g500 -0.0288 0.0342 -0.2724 -0.0285 0.5590 -0.3297 -0.0000 17 H :py -0.0062 -0.0054 -0.0495 0.0312 -0.1451 -0.3112 -0.0000 18 H :py 0.0255 0.0136 0.1735 -0.1269 0.5392 1.1905 0.0000 19 H :py 0.0031 0.0060 -0.1031 -0.0100 -0.4146 -0.7345 0.0000 21 H :dyz -0.0020 -0.0040 -0.0011 0.0167 -0.0300 -0.0292 0.0000 22 H :fxxy -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 0.0013 23 H :fyyy -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 -0.0004 24 H :fyzz -0.0027 -0.0021 -0.0189 0.0129 -0.0503 -0.1157 -0.0000 Orbital 8 9 10 1 Li :py 0.3318 0.0359 0.0444 2 Li :py -0.1093 -0.2161 2.1152 3 Li :py 2.3506 0.0748 -0.0195 4 Li :py -0.6348 -0.0159 0.0052 5 Li :dyz -0.0636 3.0138 0.8006 6 Li :dyz 0.1603 -11.5994 -1.0972 7 Li :dyz 0.0046 1.4486 0.1648 8 Li :fxxy 0.1632 0.0126 -0.0025 9 Li :fyyy 0.1632 0.0126 -0.0025 10 Li :fyzz 0.2213 -0.1037 0.0672 11 Li :fxxy -0.4815 0.0051 -0.2590 12 Li :fyyy -0.4815 0.0051 -0.2590 13 Li :fyzz -0.5284 -0.0537 0.4552 14 Li :g500 -0.0303 1.0452 0.3103 15 Li :g500 -0.0303 1.0452 0.3103 16 Li :g500 -0.0140 1.0694 0.2452 17 H :py 0.0771 0.2343 -1.1377 18 H :py -0.2778 -0.8292 4.2373 19 H :py 0.0251 0.5967 -3.7779 20 H :dyz -0.0057 0.0011 -0.0109 21 H :dyz 0.0259 -0.0358 0.0576 22 H :fxxy 0.0281 0.0843 -0.4189 23 H :fyyy 0.0281 0.0843 -0.4189 24 H :fyzz 0.0306 0.0908 -0.4208 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8180 -1.6763 -0.8562 3.0852 -0.0329 0.0000 0.2618 2 Li :dxy 3.6707 7.7536 3.9890 -11.4970 0.2559 -0.0000 -0.8795 3 Li :dxy -1.8188 -1.6408 -0.7749 1.4375 -0.0325 0.0000 0.0922 4 Li :fxyz -0.0277 0.1736 -0.3870 -0.1415 -0.1587 0.0000 1.6226 5 Li :fxyz 0.0822 -0.6123 1.1400 0.0812 0.1824 -0.0000 -1.0177 6 Li :g500 -0.2793 -0.5865 -0.2935 1.0738 -0.1374 0.2887 0.0668 7 Li :g500 -0.2793 -0.5865 -0.2935 1.0738 -0.1374 -0.2887 0.0668 8 Li :g500 -0.2801 -0.5702 -0.3373 1.0834 0.6694 0.0000 0.2065 9 H :dxy -0.0005 0.0008 -0.0030 0.0018 0.0254 0.0000 0.0138 10 H :dxy 0.0020 -0.0082 0.0306 -0.0032 -0.1731 0.0000 -0.0903 11 H :fxyz -0.0001 0.0046 -0.0078 -0.0031 0.0145 -0.0000 0.0203 Orbital 8 9 10 1 Li :dxy -0.8183 0.3806 0.1227 2 Li :dxy 9.8956 -0.4027 0.4714 3 Li :dxy -0.9548 0.0292 -0.0391 4 Li :fxyz -0.0078 0.7502 0.2678 5 Li :fxyz -0.0043 -0.1994 -0.1658 6 Li :g500 -1.0928 -0.0057 -0.0655 7 Li :g500 -1.0928 -0.0057 -0.0655 8 Li :g500 -1.1014 0.4013 -0.0216 9 H :dxy -0.0033 0.1620 -0.0760 10 H :dxy 0.0271 -1.4841 -0.1081 11 H :fxyz 0.0049 -0.0046 1.0199 Total CPU time used in SIRIUS : 1.41 seconds Total wall time used in SIRIUS : 0.41 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4194 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -7.9874357860862242 Iter. 1: Coupled cluster CC2 energy : -7.9874331516170445 Iter. 2: Coupled cluster CC2 energy : -7.9874965830886433 Iter. 3: Coupled cluster CC2 energy : -7.9874990631153402 Iter. 4: Coupled cluster CC2 energy : -7.9874978695953782 Iter. 5: Coupled cluster CC2 energy : -7.9874980875624466 Iter. 6: Coupled cluster CC2 energy : -7.9874981468665256 Iter. 7: Coupled cluster CC2 energy : -7.9874981376242200 CC2 energy converged to within 0.10D-07 is -7.987498137624 Final 2-norm of the CC vector function: 1.73959250D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9574907995 Total MP2 energy: -7.9874357861 Total CC2 energy: -7.9874981376 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1571485128 4.2762285607 2 0.2412687912 6.5652577739 3 0.2587229658 7.0402100262 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.830349624790621 @@ 1 2 -7.746229346472823 @@ 1 3 -7.728775171828546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2526 % Double Excitation Contribution : 3.7474 % ||T1||/||T2|| : 5.0681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.831413 | | 1 1 | 3 1 | 3 | | 0.470326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066304 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091058 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.059743 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.063514 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.044562 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.040019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196217 Printed all double excitations greater than 0.038716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8112 % Double Excitation Contribution : 4.1888 % ||T1||/||T2|| : 4.7826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.196403 | | 1 1 | 2 1 | 2 | | 0.907534 | | 1 1 | 6 1 | 6 | | 0.209732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081955 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.057304 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.051189 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.074186 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.087403 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.060332 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.045266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195766 Printed all double excitations greater than 0.040933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0778 % Double Excitation Contribution : 3.9222 % ||T1||/||T2|| : 4.9493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.476229 | | 1 1 | 2 1 | 2 | | -0.244622 | | 1 1 | 3 1 | 3 | | 0.778664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.049663 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.045281 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.041249 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.059907 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.056178 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062829 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.073022 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.045953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039609 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1391233657 3.7857393577 2 0.2251391481 6.1263478598 3 0.2538701386 6.9081578797 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.848374771885656 @@ 1 2 -7.762358989518979 @@ 1 3 -7.733627999066419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5020 % Double Excitation Contribution (+/-): 0.0000 % / 0.4980 % ||T1||/||T2|| : 14.1354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.789195 | | 1 1 | 3 1 | 3 | | 0.510089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.017326 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025741 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.024846 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021285 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.018645 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.015525 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.016729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2734 % Double Excitation Contribution (+/-): 0.0000 % / 0.7266 % ||T1||/||T2|| : 11.6887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.859367 | | 1 1 | 4 1 | 4 | | 0.265271 | | 1 1 | 6 1 | 6 | | 0.209303 | | 1 1 | 7 1 | 7 | | -0.291346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035341 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026097 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026724 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.032041 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027426 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.021821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8895 % Double Excitation Contribution (+/-): 0.0000 % / 1.1105 % ||T1||/||T2|| : 9.4368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.579552 | | 1 1 | 3 1 | 3 | | 0.724987 | | 1 1 | 6 1 | 6 | | 0.254290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.054487 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029835 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034211 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.021597 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025297 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.026823 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.025749 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.022652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021076 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1930977803 5.2544578904 2 0.2714514951 7.3865709270 3 0.3181504803 8.6573149569 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.794400357303100 @@ 2 2 -7.716046642544156 @@ 2 3 -7.669347657291565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6242 % Double Excitation Contribution : 4.3758 % ||T1||/||T2|| : 4.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.756983 | | 2 1 | 2 1 | 2 | | -0.564860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066183 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.042623 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.055966 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064470 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.062249 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046924 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048901 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.042811 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6279 % Double Excitation Contribution : 4.3721 % ||T1||/||T2|| : 4.6768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.606894 | | 2 1 | 2 1 | 2 | | 0.716571 | | 2 1 | 4 1 | 4 | | 0.256311 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056679 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.050324 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.054451 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060732 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.043859 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.055699 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.055339 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055028 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057728 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.042832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195579 Printed all double excitations greater than 0.041819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9627 % Double Excitation Contribution : 4.0373 % ||T1||/||T2|| : 4.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.948167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061216 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.054421 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.054959 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.071075 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.087358 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.060070 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.051280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040186 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1725462975 4.6952235944 2 0.2635885633 7.1726096680 3 0.3075145159 8.3678956425 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.814951840158172 @@ 2 2 -7.723909574371687 @@ 2 3 -7.679983621717335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4650 % Double Excitation Contribution (+/-): 0.0000 % / 0.5350 % ||T1||/||T2|| : 13.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.654905 | | 2 1 | 2 1 | 2 | | -0.618176 | | 2 1 | 3 1 | 3 | | -0.317582 | | 2 1 | 4 1 | 4 | | -0.243976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020076 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015053 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.018155 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020934 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.023764 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017980 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.014788 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9655 % Double Excitation Contribution (+/-): 0.0000 % / 1.0345 % ||T1||/||T2|| : 9.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.741319 | | 2 1 | 2 1 | 2 | | 0.553457 | | 2 1 | 3 1 | 3 | | 0.213125 | | 2 1 | 4 1 | 4 | | 0.266626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033013 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023818 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.030332 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033269 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037360 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027467 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.020645 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.020841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1695 % Double Excitation Contribution (+/-): 0.0000 % / 0.8305 % ||T1||/||T2|| : 10.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.409529 | | 2 1 | 3 1 | 3 | | 0.881389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019351 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.020832 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031222 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.018604 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.027323 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.028491 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029593 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025811 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.018366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018227 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1930977803 5.2544578904 2 0.2714514951 7.3865709270 3 0.3181504803 8.6573149569 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.794400357303095 @@ 3 2 -7.716046642544151 @@ 3 3 -7.669347657291562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6242 % Double Excitation Contribution : 4.3758 % ||T1||/||T2|| : 4.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.756983 | | 3 1 | 2 1 | 2 | | -0.564860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066183 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.042623 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.055966 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064470 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.062249 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046924 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048901 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.042811 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6279 % Double Excitation Contribution : 4.3721 % ||T1||/||T2|| : 4.6768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.606894 | | 3 1 | 2 1 | 2 | | 0.716571 | | 3 1 | 4 1 | 4 | | 0.256311 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056679 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.050324 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.054451 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060732 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.043859 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.055699 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.055339 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055028 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057728 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.042832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195579 Printed all double excitations greater than 0.041819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9627 % Double Excitation Contribution : 4.0373 % ||T1||/||T2|| : 4.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.948167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061216 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.054421 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.054959 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.071075 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.087358 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.060070 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.051280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040186 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1725462975 4.6952235944 2 0.2635885633 7.1726096680 3 0.3075145159 8.3678956425 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.814951840158170 @@ 3 2 -7.723909574371684 @@ 3 3 -7.679983621717333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4650 % Double Excitation Contribution (+/-): 0.0000 % / 0.5350 % ||T1||/||T2|| : 13.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.654905 | | 3 1 | 2 1 | 2 | | -0.618176 | | 3 1 | 3 1 | 3 | | -0.317582 | | 3 1 | 4 1 | 4 | | -0.243976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020076 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015053 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.018155 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020934 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.023764 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017980 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.014788 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9655 % Double Excitation Contribution (+/-): 0.0000 % / 1.0345 % ||T1||/||T2|| : 9.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.741319 | | 3 1 | 2 1 | 2 | | 0.553457 | | 3 1 | 3 1 | 3 | | 0.213125 | | 3 1 | 4 1 | 4 | | 0.266626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033013 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023818 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.030332 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033269 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037360 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027467 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.020645 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.020841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1695 % Double Excitation Contribution (+/-): 0.0000 % / 0.8305 % ||T1||/||T2|| : 10.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.409529 | | 3 1 | 3 1 | 3 | | 0.881389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019351 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.020832 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031222 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.018604 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.027323 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.028491 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029593 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025811 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.018366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018227 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 36 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3154758574 8.5845347642 2 0.5759574231 15.6725987281 3 0.5982147634 16.2782517676 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.672022280243592 @@ 4 2 -7.411540714540624 @@ 4 3 -7.389283374201792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6560 % Double Excitation Contribution : 4.3440 % ||T1||/||T2|| : 4.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.967398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.077590 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.052419 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.066909 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.080796 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.077526 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.060039 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043520 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.045995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1757 % Double Excitation Contribution : 4.8243 % ||T1||/||T2|| : 4.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.790281 | | 4 1 | 3 1 | 3 | | 0.547926 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.044828 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.058696 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.053903 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.058124 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.056805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195116 Printed all double excitations greater than 0.043929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7484 % Double Excitation Contribution : 4.2516 % ||T1||/||T2|| : 4.7456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.564061 | | 4 1 | 3 1 | 3 | | 0.795624 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.042358 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.047761 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.042431 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.042006 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.043323 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.046430 | | 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | -0.041911 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.053121 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.059234 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.044103 | | 4 1 1 1 | 1 10 1 1 | 1 10 | 676 | -0.041302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041239 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3163117816 8.6072814192 2 0.5755547938 15.6616426283 3 0.5971313342 16.2487701598 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.671186356026690 @@ 4 2 -7.411943343813838 @@ 4 3 -7.390366803384369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1252 % Double Excitation Contribution (+/-): 0.0000 % / 0.8748 % ||T1||/||T2|| : 10.6446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983734 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.034594 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.024430 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.030782 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.035021 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038595 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.028879 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022093 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.022729 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.018866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2286 % Double Excitation Contribution (+/-): 0.0000 % / 0.7714 % ||T1||/||T2|| : 11.3416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.734200 | | 4 1 | 3 1 | 3 | | 0.650653 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.024620 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.021736 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.025184 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024885 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.018849 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.018260 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2072 % Double Excitation Contribution (+/-): 0.0000 % / 0.7928 % ||T1||/||T2|| : 11.1867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.660394 | | 4 1 | 3 1 | 3 | | 0.741492 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.024231 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.021517 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024517 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024735 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018554 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.021987 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.019904 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.021525 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.023583 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.019137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017807 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.9874981376242200 Iter. 1: Coupled cluster CCSD energy : -7.9923044993471146 Iter. 2: Coupled cluster CCSD energy : -7.9949084655512666 Iter. 3: Coupled cluster CCSD energy : -7.9949704524038898 Iter. 4: Coupled cluster CCSD energy : -7.9949983479276012 Iter. 5: Coupled cluster CCSD energy : -7.9950055940897213 Iter. 6: Coupled cluster CCSD energy : -7.9950052555029050 Iter. 7: Coupled cluster CCSD energy : -7.9950053630504669 Iter. 8: Coupled cluster CCSD energy : -7.9950063851982636 Iter. 9: Coupled cluster CCSD energy : -7.9950063471672497 Iter. 10: Coupled cluster CCSD energy : -7.9950063269216392 Iter. 11: Coupled cluster CCSD energy : -7.9950063265499303 CCSD energy converged to within 0.10D-07 is -7.995006326550 Final 2-norm of the CC vector function: 1.08776444D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9574907995 Total RSTAR energy: -7.9874981376 Total CCSD energy: -7.9950063265 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1482032011 4.0328142458 2 0.2339649404 6.3665098849 3 0.2528201002 6.8795848812 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.846803125466407 @@ 1 2 -7.761041386148825 @@ 1 3 -7.742186226397785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4552 % Double Excitation Contribution : 8.5448 % ||T1||/||T2|| : 3.2715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.804796 | | 1 1 | 3 1 | 3 | | 0.466242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079103 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.121343 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085246 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102052 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065362 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.071057 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.063749 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.061934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191264 Printed all double excitations greater than 0.058463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5696 % Double Excitation Contribution : 8.4304 % ||T1||/||T2|| : 3.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.892343 | | 1 1 | 6 1 | 6 | | 0.207766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098182 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.060429 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076583 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097858 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.124785 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088271 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061916 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081466 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.058515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.191384 Printed all double excitations greater than 0.058070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4685 % Double Excitation Contribution : 7.5315 % ||T1||/||T2|| : 3.5039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.491500 | | 1 1 | 2 1 | 2 | | -0.202446 | | 1 1 | 3 1 | 3 | | 0.756454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.067243 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.071222 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.079206 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.107479 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065047 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.064610 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.063343 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.055825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.192321 Printed all double excitations greater than 0.054887 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1356632831 3.6915857195 2 0.2204293475 5.9981876648 3 0.2487404220 6.7685711923 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.859343043454415 @@ 1 2 -7.774576979094481 @@ 1 3 -7.746265904525237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7804 % Double Excitation Contribution (+/-): 0.0000 % / 1.2196 % ||T1||/||T2|| : 8.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.794651 | | 1 1 | 3 1 | 3 | | 0.508419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023514 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034745 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039091 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032723 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.028649 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.028469 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.022662 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.029563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3595 % Double Excitation Contribution (+/-): 0.0000 % / 1.6405 % ||T1||/||T2|| : 7.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.868653 | | 1 1 | 4 1 | 4 | | 0.259684 | | 1 1 | 6 1 | 6 | | 0.211033 | | 1 1 | 7 1 | 7 | | -0.282981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044826 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039862 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035005 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.047322 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038016 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029917 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037914 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027329 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.027902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9407 % Double Excitation Contribution (+/-): 0.0000 % / 2.0593 % ||T1||/||T2|| : 6.8963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.574481 | | 1 1 | 3 1 | 3 | | 0.727702 | | 1 1 | 6 1 | 6 | | 0.250254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.063459 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033865 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047131 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028986 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029206 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033500 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036471 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028701 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844053460 5.0179247204 2 0.2650247447 7.2116901521 3 0.3096244650 8.4253102791 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.810600980549449 @@ 2 2 -7.729981581889819 @@ 2 3 -7.685381861508308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0560 % Double Excitation Contribution : 8.9440 % ||T1||/||T2|| : 3.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.726928 | | 2 1 | 2 1 | 2 | | -0.560577 | | 2 1 | 3 1 | 3 | | -0.202230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7357 % Double Excitation Contribution : 8.2643 % ||T1||/||T2|| : 3.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.611937 | | 2 1 | 2 1 | 2 | | 0.685188 | | 2 1 | 4 1 | 4 | | 0.253587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191557 Printed all double excitations greater than 0.057495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5031 % Double Excitation Contribution : 8.4969 % ||T1||/||T2|| : 3.2816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.921002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085833 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066486 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.084106 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.096014 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127280 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088806 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065822 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088336 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062209 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191314 Printed all double excitations greater than 0.058299 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1670570511 4.5458536037 2 0.2582990340 7.0286742557 3 0.3002073267 8.1690569088 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.827949275403044 @@ 2 2 -7.736707292533994 @@ 2 3 -7.694798999876696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.0000 % / 1.5546 % ||T1||/||T2|| : 7.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.657912 | | 2 1 | 2 1 | 2 | | -0.615808 | | 2 1 | 3 1 | 3 | | -0.308659 | | 2 1 | 4 1 | 4 | | -0.237807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9871 % Double Excitation Contribution (+/-): 0.0000 % / 2.0129 % ||T1||/||T2|| : 6.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.729681 | | 2 1 | 2 1 | 2 | | 0.563077 | | 2 1 | 3 1 | 3 | | 0.200838 | | 2 1 | 4 1 | 4 | | 0.271624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0219 % Double Excitation Contribution (+/-): 0.0000 % / 1.9781 % ||T1||/||T2|| : 7.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.383696 | | 2 1 | 3 1 | 3 | | 0.886079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028176 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044047 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041725 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041011 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050356 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039003 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031501 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028129 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844053460 5.0179247204 2 0.2650247447 7.2116901521 3 0.3096244650 8.4253102791 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.810600980549449 @@ 3 2 -7.729981581889819 @@ 3 3 -7.685381861508301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0560 % Double Excitation Contribution : 8.9440 % ||T1||/||T2|| : 3.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.726928 | | 3 1 | 2 1 | 2 | | -0.560577 | | 3 1 | 3 1 | 3 | | -0.202230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7357 % Double Excitation Contribution : 8.2643 % ||T1||/||T2|| : 3.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.611937 | | 3 1 | 2 1 | 2 | | 0.685188 | | 3 1 | 4 1 | 4 | | 0.253587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191557 Printed all double excitations greater than 0.057495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5031 % Double Excitation Contribution : 8.4969 % ||T1||/||T2|| : 3.2816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.921002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085833 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066486 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.084106 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.096014 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127280 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088806 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065822 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088336 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062209 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191314 Printed all double excitations greater than 0.058299 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1670570511 4.5458536037 2 0.2582990340 7.0286742557 3 0.3002073267 8.1690569088 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.827949275403043 @@ 3 2 -7.736707292533993 @@ 3 3 -7.694798999876693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.0000 % / 1.5546 % ||T1||/||T2|| : 7.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.657912 | | 3 1 | 2 1 | 2 | | -0.615808 | | 3 1 | 3 1 | 3 | | -0.308659 | | 3 1 | 4 1 | 4 | | -0.237807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9871 % Double Excitation Contribution (+/-): 0.0000 % / 2.0129 % ||T1||/||T2|| : 6.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.729681 | | 3 1 | 2 1 | 2 | | 0.563077 | | 3 1 | 3 1 | 3 | | 0.200838 | | 3 1 | 4 1 | 4 | | 0.271624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0219 % Double Excitation Contribution (+/-): 0.0000 % / 1.9781 % ||T1||/||T2|| : 7.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.383696 | | 3 1 | 3 1 | 3 | | 0.886079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028176 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044047 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041725 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041011 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050356 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039003 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031501 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028129 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3080894654 8.3835408152 2 0.5559721600 15.1287720565 3 0.5850295477 15.9194637974 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.686916861108811 @@ 4 2 -7.439034166525335 @@ 4 3 -7.409976778820559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5273 % Double Excitation Contribution : 8.4727 % ||T1||/||T2|| : 3.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945634 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093821 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.061972 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.090058 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.097635 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118758 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085981 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.073900 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.082083 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.059288 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.069106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5891 % Double Excitation Contribution : 31.4109 % ||T1||/||T2|| : 1.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.520236 | | 4 1 | 3 1 | 3 | | 0.621929 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135220 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135221 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181627 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.144951 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.144951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8769 Printed all single excitations greater than 0.165637 Printed all double excitations greater than 0.112091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9110 % Double Excitation Contribution : 16.0890 % ||T1||/||T2|| : 2.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.794174 | | 4 1 | 3 1 | 3 | | 0.452161 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082394 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.082394 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080468 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.085371 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085371 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082511 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.086303 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.082731 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087914 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.099441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.183206 Printed all double excitations greater than 0.080222 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3079410632 8.3795025842 2 0.5671820602 15.4338089574 3 0.5880294391 16.0010949939 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.687065263371762 @@ 4 2 -7.427824266338974 @@ 4 3 -7.406976887457709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8953 % Double Excitation Contribution (+/-): 0.0000 % / 2.1047 % ||T1||/||T2|| : 6.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977297 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047775 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.031561 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.046040 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049319 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061007 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044059 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038173 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042093 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030542 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9899 % Double Excitation Contribution (+/-): 0.0000 % / 2.0101 % ||T1||/||T2|| : 6.9821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.741205 | | 4 1 | 3 1 | 3 | | 0.632570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035995 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.034460 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037123 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043069 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030462 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030060 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028687 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.028665 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029444 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029560 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8855 % Double Excitation Contribution (+/-): 0.0000 % / 2.1145 % ||T1||/||T2|| : 6.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.641046 | | 4 1 | 3 1 | 3 | | 0.749290 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031754 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.030494 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033301 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039020 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035068 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033616 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035154 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044483 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.032357 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029083 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.9950063265499303 Iter. 1: Coupled cluster CC3 energy : -7.9950063328953647 CC3 energy converged to within 0.10D-07 is -7.995006332895 Final 2-norm of the CC vector function: 3.17312599D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9574907995 Total RSTAR energy: -7.9950063265 Total CC3 energy: -7.9950063329 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.252820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1482032099 4.0328144850 2 0.2339649363 6.3665097739 3 0.2528201049 6.8795850110 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.846803123022116 @@ 1 2 -7.761041396575663 @@ 1 3 -7.742186227973064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4552 % Double Excitation Contribution : 8.5448 % ||T1||/||T2|| : 3.2715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.804796 | | 1 1 | 3 1 | 3 | | 0.466242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079103 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.121343 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085246 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102052 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065362 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.071057 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.063749 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.061934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191264 Printed all double excitations greater than 0.058463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5696 % Double Excitation Contribution : 8.4304 % ||T1||/||T2|| : 3.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.892343 | | 1 1 | 6 1 | 6 | | 0.207766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098182 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.060429 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076583 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097858 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.124785 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088271 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061916 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081466 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.058515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.191384 Printed all double excitations greater than 0.058070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4685 % Double Excitation Contribution : 7.5315 % ||T1||/||T2|| : 3.5039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.491500 | | 1 1 | 2 1 | 2 | | -0.202446 | | 1 1 | 3 1 | 3 | | 0.756454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.067243 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.071222 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.079206 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.107479 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065047 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.064610 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.063343 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.055825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.192321 Printed all double excitations greater than 0.054887 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= 0.252820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148203 4.032814 2 0.233965 6.366510 3 0.252820 6.879585 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 -7.742186227973061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4552 % Double Excitation Contribution : 8.5448 % ||T1||/||T2|| : 3.2715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.804796 | | 1 1 | 3 1 | 3 | | 0.466242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079103 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.121343 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085246 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102052 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065362 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.071057 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.063749 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.061934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191264 Printed all double excitations greater than 0.058463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5696 % Double Excitation Contribution : 8.4304 % ||T1||/||T2|| : 3.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.892343 | | 1 1 | 6 1 | 6 | | 0.207766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098182 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.060429 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076583 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097858 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.124785 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088271 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061916 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081466 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.058515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.191384 Printed all double excitations greater than 0.058070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4685 % Double Excitation Contribution : 7.5315 % ||T1||/||T2|| : 3.5039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.491500 | | 1 1 | 2 1 | 2 | | -0.202446 | | 1 1 | 3 1 | 3 | | 0.756454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.067243 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.071222 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.079206 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.107479 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065047 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.064610 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.063343 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.055825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.192321 Printed all double excitations greater than 0.054887 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= 0.233965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148203 4.032814 2 0.233965 6.366510 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.761041396575483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4552 % Double Excitation Contribution : 8.5448 % ||T1||/||T2|| : 3.2715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.804796 | | 1 1 | 3 1 | 3 | | 0.466242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079103 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.121343 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085246 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102052 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065362 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.071057 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.063749 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.061934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191264 Printed all double excitations greater than 0.058463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5696 % Double Excitation Contribution : 8.4304 % ||T1||/||T2|| : 3.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.892343 | | 1 1 | 6 1 | 6 | | 0.207766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098182 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.060429 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076583 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097858 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.124785 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088271 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061916 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081466 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.058515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.191384 Printed all double excitations greater than 0.058070 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148203 4.032814 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.846803123022100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4552 % Double Excitation Contribution : 8.5448 % ||T1||/||T2|| : 3.2715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.804796 | | 1 1 | 3 1 | 3 | | 0.466242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079103 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.121343 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085246 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102052 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065362 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.071057 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.063749 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.061934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191264 Printed all double excitations greater than 0.058463 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.248740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1356632758 3.6915855215 2 0.2204293553 5.9981878783 3 0.2487404227 6.7685712114 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.859343057077184 @@ 1 2 -7.774576977592718 @@ 1 3 -7.746265910166283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7804 % Double Excitation Contribution (+/-): 0.0000 % / 1.2196 % ||T1||/||T2|| : 8.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.794651 | | 1 1 | 3 1 | 3 | | 0.508419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023514 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034745 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039091 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032723 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.028649 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.028469 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.022662 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.029563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3595 % Double Excitation Contribution (+/-): 0.0000 % / 1.6405 % ||T1||/||T2|| : 7.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.868653 | | 1 1 | 4 1 | 4 | | 0.259684 | | 1 1 | 6 1 | 6 | | 0.211033 | | 1 1 | 7 1 | 7 | | -0.282981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044826 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039862 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035005 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.047322 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038016 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029917 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037914 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027329 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.027902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9407 % Double Excitation Contribution (+/-): 0.0000 % / 2.0593 % ||T1||/||T2|| : 6.8963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.574481 | | 1 1 | 3 1 | 3 | | 0.727702 | | 1 1 | 6 1 | 6 | | 0.250254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.063459 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033865 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047131 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028986 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029206 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033500 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036471 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028701 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= 0.248740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135663 3.691586 2 0.220429 5.998188 3 0.248740 6.768571 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 -7.746265910166088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7804 % Double Excitation Contribution (+/-): 0.0000 % / 1.2196 % ||T1||/||T2|| : 8.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.794651 | | 1 1 | 3 1 | 3 | | 0.508419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023514 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034745 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039091 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032723 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.028649 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.028469 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.022662 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.029563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3595 % Double Excitation Contribution (+/-): 0.0000 % / 1.6405 % ||T1||/||T2|| : 7.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.868653 | | 1 1 | 4 1 | 4 | | 0.259684 | | 1 1 | 6 1 | 6 | | 0.211033 | | 1 1 | 7 1 | 7 | | -0.282981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044826 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039862 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035005 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.047322 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038016 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029917 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037914 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027329 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.027902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9407 % Double Excitation Contribution (+/-): 0.0000 % / 2.0593 % ||T1||/||T2|| : 6.8963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.574481 | | 1 1 | 3 1 | 3 | | 0.727702 | | 1 1 | 6 1 | 6 | | 0.250254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.063459 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033865 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047131 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028986 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029206 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033500 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036471 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028701 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= 0.220429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135663 3.691586 2 0.220429 5.998188 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 -7.774576977592685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7804 % Double Excitation Contribution (+/-): 0.0000 % / 1.2196 % ||T1||/||T2|| : 8.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.794651 | | 1 1 | 3 1 | 3 | | 0.508419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023514 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034745 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039091 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032723 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.028649 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.028469 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.022662 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.029563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3595 % Double Excitation Contribution (+/-): 0.0000 % / 1.6405 % ||T1||/||T2|| : 7.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.868653 | | 1 1 | 4 1 | 4 | | 0.259684 | | 1 1 | 6 1 | 6 | | 0.211033 | | 1 1 | 7 1 | 7 | | -0.282981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044826 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039862 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035005 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.047322 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038016 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029917 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037914 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027329 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.027902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025616 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135663 3.691586 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.859343057077182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7804 % Double Excitation Contribution (+/-): 0.0000 % / 1.2196 % ||T1||/||T2|| : 8.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.794651 | | 1 1 | 3 1 | 3 | | 0.508419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023514 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034745 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039091 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032723 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.028649 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.028469 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.022662 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.029563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022087 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.309624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844053466 5.0179247357 2 0.2650247450 7.2116901606 3 0.3096244646 8.4253102659 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.810600986330546 @@ 2 2 -7.729981587921177 @@ 2 3 -7.685381868337887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0560 % Double Excitation Contribution : 8.9440 % ||T1||/||T2|| : 3.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.726928 | | 2 1 | 2 1 | 2 | | -0.560577 | | 2 1 | 3 1 | 3 | | -0.202230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7357 % Double Excitation Contribution : 8.2643 % ||T1||/||T2|| : 3.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.611937 | | 2 1 | 2 1 | 2 | | 0.685188 | | 2 1 | 4 1 | 4 | | 0.253587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191557 Printed all double excitations greater than 0.057495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5031 % Double Excitation Contribution : 8.4969 % ||T1||/||T2|| : 3.2816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.921002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085833 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066486 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.084106 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.096014 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127280 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088806 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065822 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088336 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062209 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191314 Printed all double excitations greater than 0.058299 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= 0.309624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184405 5.017925 2 0.265025 7.211690 3 0.309624 8.425310 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 -7.685381868337885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0560 % Double Excitation Contribution : 8.9440 % ||T1||/||T2|| : 3.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.726928 | | 2 1 | 2 1 | 2 | | -0.560577 | | 2 1 | 3 1 | 3 | | -0.202230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7357 % Double Excitation Contribution : 8.2643 % ||T1||/||T2|| : 3.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.611937 | | 2 1 | 2 1 | 2 | | 0.685188 | | 2 1 | 4 1 | 4 | | 0.253587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191557 Printed all double excitations greater than 0.057495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5031 % Double Excitation Contribution : 8.4969 % ||T1||/||T2|| : 3.2816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.921002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085833 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066486 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.084106 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.096014 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127280 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088806 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065822 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088336 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062209 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191314 Printed all double excitations greater than 0.058299 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= 0.265025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184405 5.017925 2 0.265025 7.211690 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.729981587921177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0560 % Double Excitation Contribution : 8.9440 % ||T1||/||T2|| : 3.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.726928 | | 2 1 | 2 1 | 2 | | -0.560577 | | 2 1 | 3 1 | 3 | | -0.202230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7357 % Double Excitation Contribution : 8.2643 % ||T1||/||T2|| : 3.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.611937 | | 2 1 | 2 1 | 2 | | 0.685188 | | 2 1 | 4 1 | 4 | | 0.253587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191557 Printed all double excitations greater than 0.057495 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184405 5.017925 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.810600986330545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0560 % Double Excitation Contribution : 8.9440 % ||T1||/||T2|| : 3.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.726928 | | 2 1 | 2 1 | 2 | | -0.560577 | | 2 1 | 3 1 | 3 | | -0.202230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059813 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.300207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1670570529 4.5458536517 2 0.2582990352 7.0286742872 3 0.3002073292 8.1690569767 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.827949279985413 @@ 2 2 -7.736707297719033 @@ 2 3 -7.694799003726201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.0000 % / 1.5546 % ||T1||/||T2|| : 7.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.657912 | | 2 1 | 2 1 | 2 | | -0.615808 | | 2 1 | 3 1 | 3 | | -0.308659 | | 2 1 | 4 1 | 4 | | -0.237807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9871 % Double Excitation Contribution (+/-): 0.0000 % / 2.0129 % ||T1||/||T2|| : 6.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.729681 | | 2 1 | 2 1 | 2 | | 0.563077 | | 2 1 | 3 1 | 3 | | 0.200838 | | 2 1 | 4 1 | 4 | | 0.271624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0219 % Double Excitation Contribution (+/-): 0.0000 % / 1.9781 % ||T1||/||T2|| : 7.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.383696 | | 2 1 | 3 1 | 3 | | 0.886079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028176 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044047 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041725 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041011 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050356 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039003 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031501 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028129 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= 0.300207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167057 4.545854 2 0.258299 7.028674 3 0.300207 8.169057 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 -7.694799003726201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.0000 % / 1.5546 % ||T1||/||T2|| : 7.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.657912 | | 2 1 | 2 1 | 2 | | -0.615808 | | 2 1 | 3 1 | 3 | | -0.308659 | | 2 1 | 4 1 | 4 | | -0.237807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9871 % Double Excitation Contribution (+/-): 0.0000 % / 2.0129 % ||T1||/||T2|| : 6.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.729681 | | 2 1 | 2 1 | 2 | | 0.563077 | | 2 1 | 3 1 | 3 | | 0.200838 | | 2 1 | 4 1 | 4 | | 0.271624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0219 % Double Excitation Contribution (+/-): 0.0000 % / 1.9781 % ||T1||/||T2|| : 7.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.383696 | | 2 1 | 3 1 | 3 | | 0.886079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028176 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044047 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041725 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041011 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050356 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039003 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031501 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028129 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= 0.258299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167057 4.545854 2 0.258299 7.028674 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.736707297719033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.0000 % / 1.5546 % ||T1||/||T2|| : 7.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.657912 | | 2 1 | 2 1 | 2 | | -0.615808 | | 2 1 | 3 1 | 3 | | -0.308659 | | 2 1 | 4 1 | 4 | | -0.237807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9871 % Double Excitation Contribution (+/-): 0.0000 % / 2.0129 % ||T1||/||T2|| : 6.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.729681 | | 2 1 | 2 1 | 2 | | 0.563077 | | 2 1 | 3 1 | 3 | | 0.200838 | | 2 1 | 4 1 | 4 | | 0.271624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028375 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167057 4.545854 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.827949279985414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.0000 % / 1.5546 % ||T1||/||T2|| : 7.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.657912 | | 2 1 | 2 1 | 2 | | -0.615808 | | 2 1 | 3 1 | 3 | | -0.308659 | | 2 1 | 4 1 | 4 | | -0.237807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.309624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844053466 5.0179247357 2 0.2650247450 7.2116901606 3 0.3096244646 8.4253102659 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.810600986330545 @@ 3 2 -7.729981587921182 @@ 3 3 -7.685381868337870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0560 % Double Excitation Contribution : 8.9440 % ||T1||/||T2|| : 3.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.726928 | | 3 1 | 2 1 | 2 | | -0.560577 | | 3 1 | 3 1 | 3 | | -0.202230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7357 % Double Excitation Contribution : 8.2643 % ||T1||/||T2|| : 3.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.611937 | | 3 1 | 2 1 | 2 | | 0.685188 | | 3 1 | 4 1 | 4 | | 0.253587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191557 Printed all double excitations greater than 0.057495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5031 % Double Excitation Contribution : 8.4969 % ||T1||/||T2|| : 3.2816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.921002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085833 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066486 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.084106 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.096014 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127280 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088806 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065822 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088336 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062209 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191314 Printed all double excitations greater than 0.058299 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= 0.309624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184405 5.017925 2 0.265025 7.211690 3 0.309624 8.425310 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 -7.685381868337869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0560 % Double Excitation Contribution : 8.9440 % ||T1||/||T2|| : 3.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.726928 | | 3 1 | 2 1 | 2 | | -0.560577 | | 3 1 | 3 1 | 3 | | -0.202230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7357 % Double Excitation Contribution : 8.2643 % ||T1||/||T2|| : 3.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.611937 | | 3 1 | 2 1 | 2 | | 0.685188 | | 3 1 | 4 1 | 4 | | 0.253587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191557 Printed all double excitations greater than 0.057495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5031 % Double Excitation Contribution : 8.4969 % ||T1||/||T2|| : 3.2816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.921002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085833 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066486 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.084106 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.096014 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127280 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088806 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065822 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088336 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062209 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191314 Printed all double excitations greater than 0.058299 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= 0.265025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184405 5.017925 2 0.265025 7.211690 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.729981587921181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0560 % Double Excitation Contribution : 8.9440 % ||T1||/||T2|| : 3.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.726928 | | 3 1 | 2 1 | 2 | | -0.560577 | | 3 1 | 3 1 | 3 | | -0.202230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7357 % Double Excitation Contribution : 8.2643 % ||T1||/||T2|| : 3.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.611937 | | 3 1 | 2 1 | 2 | | 0.685188 | | 3 1 | 4 1 | 4 | | 0.253587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191557 Printed all double excitations greater than 0.057495 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184405 5.017925 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.810600986330546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0560 % Double Excitation Contribution : 8.9440 % ||T1||/||T2|| : 3.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.726928 | | 3 1 | 2 1 | 2 | | -0.560577 | | 3 1 | 3 1 | 3 | | -0.202230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059813 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.300207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1670570529 4.5458536517 2 0.2582990352 7.0286742872 3 0.3002073292 8.1690569767 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.827949279985414 @@ 3 2 -7.736707297719036 @@ 3 3 -7.694799003726186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.0000 % / 1.5546 % ||T1||/||T2|| : 7.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.657912 | | 3 1 | 2 1 | 2 | | -0.615808 | | 3 1 | 3 1 | 3 | | -0.308659 | | 3 1 | 4 1 | 4 | | -0.237807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9871 % Double Excitation Contribution (+/-): 0.0000 % / 2.0129 % ||T1||/||T2|| : 6.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.729681 | | 3 1 | 2 1 | 2 | | 0.563077 | | 3 1 | 3 1 | 3 | | 0.200838 | | 3 1 | 4 1 | 4 | | 0.271624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0219 % Double Excitation Contribution (+/-): 0.0000 % / 1.9781 % ||T1||/||T2|| : 7.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.383696 | | 3 1 | 3 1 | 3 | | 0.886079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028176 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044047 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041725 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041011 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050356 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039003 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031501 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028129 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= 0.300207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167057 4.545854 2 0.258299 7.028674 3 0.300207 8.169057 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 -7.694799003726185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.0000 % / 1.5546 % ||T1||/||T2|| : 7.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.657912 | | 3 1 | 2 1 | 2 | | -0.615808 | | 3 1 | 3 1 | 3 | | -0.308659 | | 3 1 | 4 1 | 4 | | -0.237807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9871 % Double Excitation Contribution (+/-): 0.0000 % / 2.0129 % ||T1||/||T2|| : 6.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.729681 | | 3 1 | 2 1 | 2 | | 0.563077 | | 3 1 | 3 1 | 3 | | 0.200838 | | 3 1 | 4 1 | 4 | | 0.271624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0219 % Double Excitation Contribution (+/-): 0.0000 % / 1.9781 % ||T1||/||T2|| : 7.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.383696 | | 3 1 | 3 1 | 3 | | 0.886079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028176 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044047 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041725 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041011 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050356 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039003 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031501 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028129 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= 0.258299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167057 4.545854 2 0.258299 7.028674 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.736707297719036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.0000 % / 1.5546 % ||T1||/||T2|| : 7.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.657912 | | 3 1 | 2 1 | 2 | | -0.615808 | | 3 1 | 3 1 | 3 | | -0.308659 | | 3 1 | 4 1 | 4 | | -0.237807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9871 % Double Excitation Contribution (+/-): 0.0000 % / 2.0129 % ||T1||/||T2|| : 6.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.729681 | | 3 1 | 2 1 | 2 | | 0.563077 | | 3 1 | 3 1 | 3 | | 0.200838 | | 3 1 | 4 1 | 4 | | 0.271624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028375 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167057 4.545854 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.827949279985414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4454 % Double Excitation Contribution (+/-): 0.0000 % / 1.5546 % ||T1||/||T2|| : 7.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.657912 | | 3 1 | 2 1 | 2 | | -0.615808 | | 3 1 | 3 1 | 3 | | -0.308659 | | 3 1 | 4 1 | 4 | | -0.237807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.585030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3080894656 8.3835408189 2 0.5559721621 15.1287721143 3 0.5850295486 15.9194638201 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.686916867317814 @@ 4 2 -7.439034170746908 @@ 4 3 -7.409976784333785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5273 % Double Excitation Contribution : 8.4727 % ||T1||/||T2|| : 3.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945634 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093821 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.061972 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.090058 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.097635 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118758 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085981 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.073900 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.082083 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.059288 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.069106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5891 % Double Excitation Contribution : 31.4109 % ||T1||/||T2|| : 1.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.520236 | | 4 1 | 3 1 | 3 | | 0.621929 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135220 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135221 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181627 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.144951 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.144951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8769 Printed all single excitations greater than 0.165637 Printed all double excitations greater than 0.112091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9110 % Double Excitation Contribution : 16.0890 % ||T1||/||T2|| : 2.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.794174 | | 4 1 | 3 1 | 3 | | 0.452161 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082394 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.082394 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080468 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.085371 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085371 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082511 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.086303 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.082731 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087914 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.099441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.183206 Printed all double excitations greater than 0.080222 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= 0.585030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308089 8.383541 2 0.555972 15.128772 3 0.585030 15.919464 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.409976784333784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5273 % Double Excitation Contribution : 8.4727 % ||T1||/||T2|| : 3.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945634 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093821 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.061972 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.090058 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.097635 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118758 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085981 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.073900 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.082083 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.059288 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.069106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5891 % Double Excitation Contribution : 31.4109 % ||T1||/||T2|| : 1.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.520236 | | 4 1 | 3 1 | 3 | | 0.621929 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135220 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135221 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181627 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.144951 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.144951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8769 Printed all single excitations greater than 0.165637 Printed all double excitations greater than 0.112091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9110 % Double Excitation Contribution : 16.0890 % ||T1||/||T2|| : 2.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.794174 | | 4 1 | 3 1 | 3 | | 0.452161 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082394 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.082394 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080468 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.085371 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085371 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082511 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.086303 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.082731 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087914 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.099441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.183206 Printed all double excitations greater than 0.080222 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= 0.555972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308089 8.383541 2 0.555972 15.128772 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.439034170746908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5273 % Double Excitation Contribution : 8.4727 % ||T1||/||T2|| : 3.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945634 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093821 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.061972 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.090058 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.097635 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118758 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085981 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.073900 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.082083 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.059288 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.069106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5891 % Double Excitation Contribution : 31.4109 % ||T1||/||T2|| : 1.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.520236 | | 4 1 | 3 1 | 3 | | 0.621929 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135220 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135221 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181627 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.144951 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.144951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8769 Printed all single excitations greater than 0.165637 Printed all double excitations greater than 0.112091 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308089 8.383541 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.686916867317812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5273 % Double Excitation Contribution : 8.4727 % ||T1||/||T2|| : 3.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945634 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093821 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.061972 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.090058 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.097635 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118758 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085981 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.073900 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.082083 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.059288 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.069106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058216 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.588029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3079410647 8.3795026269 2 0.5671820624 15.4338090181 3 0.5880294415 16.0010950587 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.687065268148007 @@ 4 2 -7.427824270452119 @@ 4 3 -7.406976891421265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8953 % Double Excitation Contribution (+/-): 0.0000 % / 2.1047 % ||T1||/||T2|| : 6.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977297 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047775 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.031561 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.046040 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049319 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061007 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044059 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038173 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042093 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030542 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9899 % Double Excitation Contribution (+/-): 0.0000 % / 2.0101 % ||T1||/||T2|| : 6.9821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.741205 | | 4 1 | 3 1 | 3 | | 0.632570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035995 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.034460 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037123 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043069 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030462 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030060 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028687 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.028665 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029444 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029560 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8855 % Double Excitation Contribution (+/-): 0.0000 % / 2.1145 % ||T1||/||T2|| : 6.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.641046 | | 4 1 | 3 1 | 3 | | 0.749290 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031754 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.030494 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033301 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039020 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035068 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033616 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035154 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044483 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.032357 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029083 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= 0.588029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307941 8.379503 2 0.567182 15.433809 3 0.588029 16.001095 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 -7.406976891421265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8953 % Double Excitation Contribution (+/-): 0.0000 % / 2.1047 % ||T1||/||T2|| : 6.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977297 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047775 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.031561 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.046040 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049319 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061007 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044059 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038173 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042093 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030542 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9899 % Double Excitation Contribution (+/-): 0.0000 % / 2.0101 % ||T1||/||T2|| : 6.9821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.741205 | | 4 1 | 3 1 | 3 | | 0.632570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035995 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.034460 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037123 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043069 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030462 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030060 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028687 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.028665 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029444 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029560 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8855 % Double Excitation Contribution (+/-): 0.0000 % / 2.1145 % ||T1||/||T2|| : 6.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.641046 | | 4 1 | 3 1 | 3 | | 0.749290 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031754 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.030494 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033301 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039020 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035068 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033616 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035154 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044483 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.032357 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029083 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= 0.567182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307941 8.379503 2 0.567182 15.433809 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 -7.427824270452120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8953 % Double Excitation Contribution (+/-): 0.0000 % / 2.1047 % ||T1||/||T2|| : 6.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977297 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047775 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.031561 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.046040 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049319 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061007 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044059 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038173 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042093 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030542 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9899 % Double Excitation Contribution (+/-): 0.0000 % / 2.0101 % ||T1||/||T2|| : 6.9821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.741205 | | 4 1 | 3 1 | 3 | | 0.632570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035995 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.034460 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037123 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043069 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030462 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030060 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028687 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.028665 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029444 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029560 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028355 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307941 8.379503 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.687065268148007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8953 % Double Excitation Contribution (+/-): 0.0000 % / 2.1047 % ||T1||/||T2|| : 6.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977297 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047775 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.031561 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.046040 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049319 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061007 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044059 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038173 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042093 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030542 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029015 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9574907995 Total MP2 energy: -7.9874357861 Total CC2 energy: -7.9874981376 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1571485 | 4.27623 | 34490.112 | 96.25 | | ^1A1 | 2 | 0.2412688 | 6.56526 | 52952.379 | 95.81 | | ^1A1 | 3 | 0.2587230 | 7.04021 | 56783.127 | 96.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1391234 | 3.78574 | 30534.049 | 99.50 | | ^3A1 | 2 | 0.2251391 | 6.12635 | 49412.331 | 99.27 | | ^3A1 | 3 | 0.2538701 | 6.90816 | 55718.055 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1930978 | 5.25446 | 42380.064 | 95.62 | | ^1B1 | 2 | 0.2714515 | 7.38657 | 59576.716 | 95.63 | | ^1B1 | 3 | 0.3181505 | 8.65731 | 69825.959 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1725463 | 4.69522 | 37869.535 | 99.47 | | ^3B1 | 2 | 0.2635886 | 7.17261 | 57851.002 | 98.97 | | ^3B1 | 3 | 0.3075145 | 8.36790 | 67491.634 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1930978 | 5.25446 | 42380.064 | 95.62 | | ^1B2 | 2 | 0.2714515 | 7.38657 | 59576.716 | 95.63 | | ^1B2 | 3 | 0.3181505 | 8.65731 | 69825.959 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1725463 | 4.69522 | 37869.535 | 99.47 | | ^3B2 | 2 | 0.2635886 | 7.17261 | 57851.002 | 98.97 | | ^3B2 | 3 | 0.3075145 | 8.36790 | 67491.634 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3154759 | 8.58453 | 69238.947 | 95.66 | | ^1A2 | 2 | 0.5759574 | 15.67260 | 126408.042 | 95.18 | | ^1A2 | 3 | 0.5982148 | 16.27825 | 131292.963 | 95.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3163118 | 8.60728 | 69422.411 | 99.13 | | ^3A2 | 2 | 0.5755548 | 15.66164 | 126319.675 | 99.23 | | ^3A2 | 3 | 0.5971313 | 16.24877 | 131055.178 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8303496248 2 ^1A1 -7.7462293465 3 ^1A1 -7.7287751718 1 ^3A1 -7.8483747719 2 ^3A1 -7.7623589895 3 ^3A1 -7.7336279991 1 ^1B1 -7.7944003573 2 ^1B1 -7.7160466425 3 ^1B1 -7.6693476573 1 ^3B1 -7.8149518402 2 ^3B1 -7.7239095744 3 ^3B1 -7.6799836217 1 ^1B2 -7.7944003573 2 ^1B2 -7.7160466425 3 ^1B2 -7.6693476573 1 ^3B2 -7.8149518402 2 ^3B2 -7.7239095744 3 ^3B2 -7.6799836217 1 ^1A2 -7.6720222802 2 ^1A2 -7.4115407145 3 ^1A2 -7.3892833742 1 ^3A2 -7.6711863560 2 ^3A2 -7.4119433438 3 ^3A2 -7.3903668034 Total SCF energy: -7.9574907995 Total RSTAR energy: -7.9874981376 Total CCSD energy: -7.9950063265 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1482032 | 4.03281 | 32526.843 | 91.46 | | ^1A1 | 2 | 0.2339649 | 6.36651 | 51349.369 | 91.57 | | ^1A1 | 3 | 0.2528201 | 6.87958 | 55487.598 | 92.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1356633 | 3.69159 | 29774.649 | 98.78 | | ^3A1 | 2 | 0.2204293 | 5.99819 | 48378.649 | 98.36 | | ^3A1 | 3 | 0.2487404 | 6.76857 | 54592.212 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1844053 | 5.01792 | 40472.295 | 91.06 | | ^1B1 | 2 | 0.2650247 | 7.21169 | 58166.208 | 91.74 | | ^1B1 | 3 | 0.3096245 | 8.42531 | 67954.715 | 91.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1670571 | 4.54585 | 36664.784 | 98.45 | | ^3B1 | 2 | 0.2582990 | 7.02867 | 56690.085 | 97.99 | | ^3B1 | 3 | 0.3002073 | 8.16906 | 65887.892 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1844053 | 5.01792 | 40472.295 | 91.06 | | ^1B2 | 2 | 0.2650247 | 7.21169 | 58166.208 | 91.74 | | ^1B2 | 3 | 0.3096245 | 8.42531 | 67954.715 | 91.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1670571 | 4.54585 | 36664.784 | 98.45 | | ^3B2 | 2 | 0.2582990 | 7.02867 | 56690.085 | 97.99 | | ^3B2 | 3 | 0.3002073 | 8.16906 | 65887.892 | 98.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3080895 | 8.38354 | 67617.821 | 91.53 | | ^1A2 | 2 | 0.5559722 | 15.12877 | 122021.784 | 68.59 | | ^1A2 | 3 | 0.5850295 | 15.91946 | 128399.143 | 83.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3079411 | 8.37950 | 67585.251 | 97.90 | | ^3A2 | 2 | 0.5671821 | 15.43381 | 124482.072 | 97.99 | | ^3A2 | 3 | 0.5880294 | 16.00109 | 129057.543 | 97.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8468031255 2 ^1A1 -7.7610413861 3 ^1A1 -7.7421862264 1 ^3A1 -7.8593430435 2 ^3A1 -7.7745769791 3 ^3A1 -7.7462659045 1 ^1B1 -7.8106009805 2 ^1B1 -7.7299815819 3 ^1B1 -7.6853818615 1 ^3B1 -7.8279492754 2 ^3B1 -7.7367072925 3 ^3B1 -7.6947989999 1 ^1B2 -7.8106009805 2 ^1B2 -7.7299815819 3 ^1B2 -7.6853818615 1 ^3B2 -7.8279492754 2 ^3B2 -7.7367072925 3 ^3B2 -7.6947989999 1 ^1A2 -7.6869168611 2 ^1A2 -7.4390341665 3 ^1A2 -7.4099767788 1 ^3A2 -7.6870652634 2 ^3A2 -7.4278242663 3 ^3A2 -7.4069768875 Total SCF energy: -7.9574907995 Total RSTAR energy: -7.9950063265 Total CC3 energy: -7.9950063329 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1482032 | 4.03281 | 32526.845 | 91.46 | | ^1A1 | 2 | 0.2339649 | 6.36651 | 51349.368 | 91.57 | | ^1A1 | 3 | 0.2528201 | 6.87959 | 55487.599 | 92.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1356633 | 3.69159 | 29774.647 | 98.78 | | ^3A1 | 2 | 0.2204294 | 5.99819 | 48378.651 | 98.36 | | ^3A1 | 3 | 0.2487404 | 6.76857 | 54592.212 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1844053 | 5.01792 | 40472.295 | 91.06 | | ^1B1 | 2 | 0.2650247 | 7.21169 | 58166.208 | 91.74 | | ^1B1 | 3 | 0.3096245 | 8.42531 | 67954.715 | 91.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1670571 | 4.54585 | 36664.785 | 98.45 | | ^3B1 | 2 | 0.2582990 | 7.02867 | 56690.085 | 97.99 | | ^3B1 | 3 | 0.3002073 | 8.16906 | 65887.892 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1844053 | 5.01792 | 40472.295 | 91.06 | | ^1B2 | 2 | 0.2650247 | 7.21169 | 58166.208 | 91.74 | | ^1B2 | 3 | 0.3096245 | 8.42531 | 67954.715 | 91.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1670571 | 4.54585 | 36664.785 | 98.45 | | ^3B2 | 2 | 0.2582990 | 7.02867 | 56690.085 | 97.99 | | ^3B2 | 3 | 0.3002073 | 8.16906 | 65887.892 | 98.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3080895 | 8.38354 | 67617.821 | 91.53 | | ^1A2 | 2 | 0.5559722 | 15.12877 | 122021.784 | 68.59 | | ^1A2 | 3 | 0.5850295 | 15.91946 | 128399.143 | 83.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3079411 | 8.37950 | 67585.251 | 97.90 | | ^3A2 | 2 | 0.5671821 | 15.43381 | 124482.073 | 97.99 | | ^3A2 | 3 | 0.5880294 | 16.00110 | 129057.544 | 97.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8468031230 2 ^1A1 -7.7610413966 3 ^1A1 -7.7421862280 1 ^3A1 -7.8593430571 2 ^3A1 -7.7745769776 3 ^3A1 -7.7462659102 1 ^1B1 -7.8106009863 2 ^1B1 -7.7299815879 3 ^1B1 -7.6853818683 1 ^3B1 -7.8279492800 2 ^3B1 -7.7367072977 3 ^3B1 -7.6947990037 1 ^1B2 -7.8106009863 2 ^1B2 -7.7299815879 3 ^1B2 -7.6853818683 1 ^3B2 -7.8279492800 2 ^3B2 -7.7367072977 3 ^3B2 -7.6947990037 1 ^1A2 -7.6869168673 2 ^1A2 -7.4390341707 3 ^1A2 -7.4099767843 1 ^3A2 -7.6870652681 2 ^3A2 -7.4278242705 3 ^3A2 -7.4069768914 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 808.624 214.475 Date and time (Linux) : Sat Jan 18 07:30:30 2020 Host name : nazare106 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 33 seconds Total wall time used in DALTON: 3 minutes 36 seconds Date and time (Linux) : Sat Jan 18 07:30:30 2020 Host name : nazare106