************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:22:00 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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 -0.22608717 Isotope 1 1 : 0.00000000 0.00000000 1.57391283 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 -0.2260871678 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.799541 0.000000 1.000000 0.000000 IC 0.799541 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 632086.66 MHz ( 21.084141 cm-1) @ Nuclear repulsion energy : 1.666666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.89565133 2.27651846 7.59364819 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.31 seconds Total CPU time used in HERMIT: 1.47 seconds Total wall time used in HERMIT: 0.37 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 -2.527582 -0.549509 -0.159752 -0.067156 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:22:00 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.79 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -7.82589164840 9.25D-01 -7.83D+00 2 0 0 0 Virial theorem: -V/T = 1.902516 @ MULPOP Li 0.57; H -0.57; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.85869012068 1.67D-01 -3.28D-02 2 0 0 0 Virial theorem: -V/T = 1.930600 @ MULPOP Li 0.33; H -0.33; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.86251343844 4.75D-02 -3.82D-03 2 0 0 0 Virial theorem: -V/T = 1.933977 @ MULPOP Li 0.31; H -0.31; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.86326130199 1.51D-02 -7.48D-04 2 0 0 0 Virial theorem: -V/T = 1.934875 @ MULPOP Li 0.32; H -0.32; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.86339125250 3.25D-03 -1.30D-04 2 0 0 0 Virial theorem: -V/T = 1.935137 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.86339858556 4.44D-04 -7.33D-06 2 0 0 0 Virial theorem: -V/T = 1.935189 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.86339869766 4.24D-05 -1.12D-07 2 0 0 0 Virial theorem: -V/T = 1.935202 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.86339869826 4.53D-06 -5.96D-10 2 0 0 0 Virial theorem: -V/T = 1.935202 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.86339869826 7.04D-07 -6.23D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.863398698263 7.04D-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 -2.43332929 -0.32079937 0.00168955 0.04945880 0.06017950 0.14721436 0.17188969 0.18235024 0.19582034 0.35471751 0.38934130 0.44220524 0.46412594 0.48237911 0.51102565 0.68058135 0.80048194 0.92278459 1.00502191 1.01108545 1.10523861 1.22676359 2 B1 0.03178771 0.10533407 0.17889347 0.28516010 0.45658544 0.49602250 0.50061007 0.65983472 0.99125205 1.18069668 1.25503904 1.25908935 1.36098820 1.40783378 1.63921559 1.97199849 2.68514699 3.56805170 4.28828279 5.24788715 3 B2 0.03178771 0.10533407 0.17889347 0.28516010 0.45658544 0.49602250 0.50061007 0.65983472 0.99125205 1.18069668 1.25503904 1.25908935 1.36098820 1.40783378 1.63921559 1.97199849 2.68514699 3.56805170 4.28828279 5.24788715 4 A2 0.17188969 0.46412594 0.51102565 1.00502191 1.22676359 1.25493114 1.34291831 1.98638751 3.03432010 6.36683317 8.87352115 E(LUMO) : 0.00168955 au (symmetry 1) - E(HOMO) : -0.32079937 au (symmetry 1) ------------------------------------------ gap : 0.32248892 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.187 0.306 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.863398698263 @ Nuclear repulsion: 1.666666666667 @ Electronic energy: -9.530065364930 @ Final gradient norm: 0.000000703520 Date and time (Linux) : Sat Jan 18 07:22:00 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9932 -0.0100 0.0098 -0.0217 -0.0491 0.0276 0.0000 2 Li :s 0.0040 0.3151 0.0691 0.0087 0.0134 0.1114 0.0000 3 Li :s -0.0032 0.0089 11.6773 -17.5848 -34.6764 36.0396 -0.0000 4 Li :s -0.0311 0.3645 -19.4979 37.6160 55.9334 -67.8111 0.0000 5 Li :s 0.0012 0.0095 2.7071 -4.1973 -5.3069 4.5104 -0.0000 6 Li :pz -0.0097 0.1377 -0.0423 0.0190 -0.0538 0.0061 0.0000 7 Li :pz -0.0287 0.0849 0.1397 2.4736 -1.6288 -5.3952 -0.0000 8 Li :pz -0.0010 0.0474 0.1604 1.3181 -1.8018 -1.1343 -0.0000 9 Li :pz 0.0002 0.0024 -0.5608 -1.3090 1.0894 0.6460 0.0000 10 Li :dxx 0.0004 -0.0023 -0.0292 -0.0218 0.0744 -0.0666 0.4125 11 Li :dyy 0.0004 -0.0023 -0.0292 -0.0218 0.0744 -0.0666 -0.4125 12 Li :dzz -0.0030 0.0113 -0.0219 0.2260 0.0350 -0.4676 -0.0000 13 Li :dxx 0.0001 -0.0073 0.1498 -0.4219 -0.1638 1.9388 -1.8487 14 Li :dyy 0.0001 -0.0073 0.1498 -0.4219 -0.1638 1.9388 1.8487 15 Li :dzz 0.0061 0.0051 0.1102 -0.6432 -0.3832 0.8405 0.0000 16 Li :dxx 0.0046 -0.0309 2.1183 -4.2090 -6.1397 7.6416 0.9124 17 Li :dyy 0.0046 -0.0309 2.1183 -4.2090 -6.1397 7.6416 -0.9124 18 Li :dzz 0.0042 -0.0271 2.2700 -3.8787 -6.3867 9.0717 -0.0000 19 Li :fxxz 0.0018 0.0051 0.0051 -0.0972 0.0249 0.3489 0.0144 20 Li :fyyz 0.0018 0.0051 0.0051 -0.0972 0.0249 0.3489 -0.0144 21 Li :fzzz 0.0008 0.0094 -0.0015 -0.0527 0.0176 0.1353 -0.0000 22 Li :fxxz 0.0022 0.0020 -0.0064 -0.2187 0.1141 0.7414 -0.0409 23 Li :fyyz 0.0022 0.0020 -0.0064 -0.2187 0.1141 0.7414 0.0409 24 Li :fzzz 0.0023 0.0027 0.0174 -0.1633 0.0343 0.7729 0.0000 25 Li :g500 0.0004 0.0002 -0.0073 -0.0003 0.0108 -0.0587 0.1406 26 Li :g500 0.0008 0.0004 -0.0145 -0.0005 0.0216 -0.1173 0.0000 27 Li :g500 -0.0000 -0.0002 -0.0086 0.0368 0.0243 -0.0786 0.1412 28 Li :g500 0.0004 0.0002 -0.0073 -0.0003 0.0108 -0.0587 -0.1406 29 Li :g500 -0.0000 -0.0002 -0.0086 0.0368 0.0243 -0.0786 -0.1412 30 Li :g500 -0.0005 0.0005 -0.0004 0.0452 0.0068 -0.0404 -0.0000 31 H :s 0.0888 0.8854 -0.1222 0.1150 -0.1340 0.1442 -0.0000 32 H :s -0.0111 -0.0306 0.0286 0.0124 -0.0506 0.1249 -0.0000 33 H :s -0.0116 -0.1521 -0.0711 -1.7038 0.9907 4.9017 0.0000 34 H :s -0.0262 -0.0307 -0.8819 -1.8636 2.8960 -4.8070 0.0000 35 H :pz -0.0058 -0.0036 0.0136 -0.0222 -0.0133 0.1491 0.0000 36 H :pz 0.0078 -0.0038 -0.0484 0.0899 0.0519 -0.5993 -0.0000 37 H :pz -0.0080 -0.0221 0.0168 0.3105 -0.1647 -0.8443 0.0000 41 H :dxx -0.0003 0.0004 0.0043 0.0108 -0.0132 -0.0036 -0.0017 42 H :dyy -0.0003 0.0004 0.0043 0.0108 -0.0132 -0.0036 0.0017 43 H :dzz 0.0002 0.0054 0.0036 -0.0102 -0.0053 0.0533 -0.0000 44 H :fxxz -0.0012 -0.0009 0.0047 -0.0075 -0.0051 0.0523 -0.0001 45 H :fyyz -0.0012 -0.0009 0.0047 -0.0075 -0.0051 0.0523 0.0001 46 H :fzzz -0.0015 -0.0014 0.0050 -0.0074 -0.0055 0.0526 0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0674 -0.0480 -0.0839 0.1098 0.0031 2 Li :s 0.2703 -0.1297 -0.0183 0.3625 -0.1668 3 Li :s 50.4659 -35.8713 -58.9387 -33.5436 37.9290 4 Li :s -89.4221 36.9006 99.5969 73.2667 -57.1764 5 Li :s 5.9992 -1.8524 -4.1207 -3.9697 2.8298 6 Li :pz -0.0207 0.0854 -0.0095 0.0254 0.0442 7 Li :pz 0.4497 -5.3879 15.0089 -1.1227 7.0789 8 Li :pz -0.5439 -5.1254 -2.2130 2.8294 0.9439 9 Li :pz 0.0633 1.3356 0.0848 -0.4279 -0.2953 10 Li :dxx 0.0558 0.1360 -0.4270 0.1023 0.3937 11 Li :dyy 0.0558 0.1360 -0.4270 0.1023 0.3937 12 Li :dzz -0.0487 0.0659 2.9392 -1.7556 0.1818 13 Li :dxx -0.5277 -0.0724 -3.3279 0.4081 -3.5921 14 Li :dyy -0.5277 -0.0724 -3.3279 0.4081 -3.5921 15 Li :dzz 0.6984 -0.7107 -8.4050 6.5793 1.0776 16 Li :dxx 10.5693 -4.2998 -13.0939 -8.6018 7.4302 17 Li :dyy 10.5693 -4.2998 -13.0939 -8.6018 7.4302 18 Li :dzz 9.3192 -6.1356 -15.7179 -7.8299 5.9993 19 Li :fxxz -0.0743 0.0647 -1.1225 0.1911 -0.3877 20 Li :fyyz -0.0743 0.0647 -1.1225 0.1911 -0.3877 21 Li :fzzz -0.0031 0.0938 -0.3266 -0.0230 -0.1293 22 Li :fxxz -0.2330 0.2402 -2.7169 0.8244 -0.8857 23 Li :fyyz -0.2330 0.2402 -2.7169 0.8244 -0.8857 24 Li :fzzz -0.2658 -0.0809 -2.9905 0.8997 -0.9474 25 Li :g500 0.0426 0.0250 -0.0262 0.0254 0.1922 26 Li :g500 0.0852 0.0501 -0.0524 0.0508 0.3844 27 Li :g500 0.0025 0.0533 0.5058 -0.4675 0.0932 28 Li :g500 0.0426 0.0250 -0.0262 0.0254 0.1922 29 Li :g500 0.0025 0.0533 0.5058 -0.4675 0.0932 30 Li :g500 -0.0331 0.0126 0.6051 -0.5158 -0.0705 31 H :s 0.0380 0.2397 0.2078 0.2686 0.2853 32 H :s -0.0316 -0.1893 -0.2188 -0.1565 -0.1430 33 H :s -1.3075 2.3836 -17.9661 5.2470 -5.9353 34 H :s 4.3304 15.4651 33.0809 -19.7619 3.3016 35 H :pz -0.0287 -0.0424 -0.3082 -0.0707 -0.1584 36 H :pz 0.1147 0.1470 1.2915 0.2181 0.6346 37 H :pz 0.1465 -0.5030 2.9629 -0.7099 0.9751 41 H :dxx 0.0004 -0.0437 0.0311 -0.0353 0.0031 42 H :dyy 0.0004 -0.0437 0.0311 -0.0353 0.0031 43 H :dzz -0.0027 -0.0080 -0.1221 -0.0221 -0.0450 44 H :fxxz -0.0101 -0.0150 -0.1064 -0.0265 -0.0554 45 H :fyyz -0.0101 -0.0150 -0.1064 -0.0265 -0.0554 46 H :fzzz -0.0099 -0.0164 -0.1069 -0.0274 -0.0566 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0178 -0.0669 -0.0245 0.1069 -0.0202 0.0000 0.0381 2 Li :px 0.0591 0.0434 -0.1310 0.9462 0.4723 0.0000 0.4825 3 Li :px -0.5420 -2.1719 -0.3209 -2.8578 0.1561 -0.0000 0.1561 4 Li :px 1.2688 1.3082 0.1251 0.9737 -0.0374 0.0000 -0.0437 5 Li :dxz -0.1154 0.0310 -0.8561 -0.1383 1.7095 0.0000 -0.9521 6 Li :dxz 0.3748 -0.4280 3.7024 -0.2790 -7.3722 0.0000 4.6955 7 Li :dxz -0.1743 0.3257 -1.7850 0.0416 1.5239 0.0000 -0.9847 8 Li :fxxx -0.0017 -0.0127 0.0106 -0.0291 0.0339 0.0829 0.0761 9 Li :fxyy -0.0017 -0.0127 0.0106 -0.0291 0.0339 -0.2487 0.0761 10 Li :fxzz -0.0261 -0.0604 -0.0451 -0.1736 -0.0641 0.0000 -0.1698 11 Li :fxxx 0.0356 0.0932 0.0006 0.2619 -0.1999 -0.2636 -0.2487 12 Li :fxyy 0.0356 0.0932 0.0006 0.2619 -0.1999 0.7908 -0.2487 13 Li :fxzz 0.0356 0.0795 0.0874 0.2783 0.5227 0.0000 0.6437 14 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 0.0069 -0.3036 15 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 -0.0206 -0.3036 16 Li :g500 -0.0376 0.0155 -0.2901 -0.0299 0.6227 0.0000 -0.3069 17 H :px -0.0017 -0.0007 -0.0393 -0.0156 -0.2556 0.0000 -0.3728 18 H :px 0.0086 -0.0075 0.1333 0.0706 0.9605 0.0000 1.4271 19 H :px 0.0905 0.1798 0.0332 0.4917 -0.8708 -0.0000 -0.8105 21 H :dxz -0.0051 -0.0124 0.0000 -0.0359 -0.0245 0.0000 -0.0216 22 H :fxxx -0.0009 0.0002 -0.0146 -0.0067 -0.0930 -0.0010 -0.1400 23 H :fxyy -0.0009 0.0002 -0.0146 -0.0067 -0.0930 0.0030 -0.1400 24 H :fxzz -0.0011 -0.0005 -0.0147 -0.0081 -0.0944 -0.0000 -0.1388 Orbital 8 9 10 1 Li :px 0.3201 0.0149 0.0208 2 Li :px 1.5176 1.0710 2.0424 3 Li :px 2.4380 0.0932 0.1246 4 Li :px -0.6495 -0.0163 -0.0262 5 Li :dxz 0.4962 3.4130 0.4873 6 Li :dxz -0.4589 -11.9744 -0.9565 7 Li :dxz 0.0665 1.4757 0.0672 8 Li :fxxx 0.0547 -0.0429 0.0641 9 Li :fxyy 0.0547 -0.0429 0.0641 10 Li :fxzz 0.4227 0.0645 -0.1985 11 Li :fxxx -0.6189 -0.1152 -0.2713 12 Li :fxyy -0.6189 -0.1152 -0.2713 13 Li :fxzz -0.6657 -0.0406 0.2233 14 Li :g500 0.0326 1.1147 0.3696 15 Li :g500 0.0326 1.1147 0.3696 16 Li :g500 0.1453 1.2204 0.0076 17 H :px 0.0557 -0.0257 -1.1051 18 H :px -0.1786 0.1651 4.1388 19 H :px -1.1575 -0.8845 -2.8134 20 H :dxz -0.0121 0.0033 -0.0135 21 H :dxz 0.0726 -0.0336 0.0746 22 H :fxxx 0.0196 -0.0102 -0.4045 23 H :fxyy 0.0196 -0.0102 -0.4045 24 H :fxzz 0.0234 -0.0071 -0.4088 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0178 -0.0669 -0.0245 0.1069 -0.0202 0.0000 0.0381 2 Li :py 0.0591 0.0434 -0.1310 0.9462 0.4723 0.0000 0.4825 3 Li :py -0.5420 -2.1719 -0.3209 -2.8578 0.1561 -0.0000 0.1561 4 Li :py 1.2688 1.3082 0.1251 0.9737 -0.0374 0.0000 -0.0437 5 Li :dyz -0.1154 0.0310 -0.8561 -0.1383 1.7095 0.0000 -0.9521 6 Li :dyz 0.3748 -0.4280 3.7024 -0.2790 -7.3722 -0.0000 4.6955 7 Li :dyz -0.1743 0.3257 -1.7850 0.0416 1.5239 0.0000 -0.9847 8 Li :fxxy -0.0017 -0.0127 0.0106 -0.0291 0.0339 -0.2487 0.0761 9 Li :fyyy -0.0017 -0.0127 0.0106 -0.0291 0.0339 0.0829 0.0761 10 Li :fyzz -0.0261 -0.0604 -0.0451 -0.1736 -0.0641 -0.0000 -0.1698 11 Li :fxxy 0.0356 0.0932 0.0006 0.2619 -0.1999 0.7908 -0.2487 12 Li :fyyy 0.0356 0.0932 0.0006 0.2619 -0.1999 -0.2636 -0.2487 13 Li :fyzz 0.0356 0.0795 0.0874 0.2783 0.5227 0.0000 0.6437 14 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 -0.0206 -0.3036 15 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 0.0069 -0.3036 16 Li :g500 -0.0376 0.0155 -0.2901 -0.0299 0.6227 0.0000 -0.3069 17 H :py -0.0017 -0.0007 -0.0393 -0.0156 -0.2556 -0.0000 -0.3728 18 H :py 0.0086 -0.0075 0.1333 0.0706 0.9605 0.0000 1.4271 19 H :py 0.0905 0.1798 0.0332 0.4917 -0.8708 -0.0000 -0.8105 21 H :dyz -0.0051 -0.0124 0.0000 -0.0359 -0.0245 0.0000 -0.0216 22 H :fxxy -0.0009 0.0002 -0.0146 -0.0067 -0.0930 0.0030 -0.1400 23 H :fyyy -0.0009 0.0002 -0.0146 -0.0067 -0.0930 -0.0010 -0.1400 24 H :fyzz -0.0011 -0.0005 -0.0147 -0.0081 -0.0944 -0.0000 -0.1388 Orbital 8 9 10 1 Li :py 0.3201 0.0149 0.0208 2 Li :py 1.5176 1.0710 2.0424 3 Li :py 2.4380 0.0932 0.1246 4 Li :py -0.6495 -0.0163 -0.0262 5 Li :dyz 0.4962 3.4130 0.4873 6 Li :dyz -0.4589 -11.9744 -0.9565 7 Li :dyz 0.0665 1.4757 0.0672 8 Li :fxxy 0.0547 -0.0429 0.0641 9 Li :fyyy 0.0547 -0.0429 0.0641 10 Li :fyzz 0.4227 0.0645 -0.1985 11 Li :fxxy -0.6189 -0.1152 -0.2713 12 Li :fyyy -0.6189 -0.1152 -0.2713 13 Li :fyzz -0.6657 -0.0406 0.2233 14 Li :g500 0.0326 1.1147 0.3696 15 Li :g500 0.0326 1.1147 0.3696 16 Li :g500 0.1453 1.2204 0.0076 17 H :py 0.0557 -0.0257 -1.1051 18 H :py -0.1786 0.1651 4.1388 19 H :py -1.1575 -0.8845 -2.8134 20 H :dyz -0.0121 0.0033 -0.0135 21 H :dyz 0.0726 -0.0336 0.0746 22 H :fxxy 0.0196 -0.0102 -0.4045 23 H :fyyy 0.0196 -0.0102 -0.4045 24 H :fyzz 0.0234 -0.0071 -0.4088 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8249 -1.6396 -0.9329 3.0758 0.0700 -0.0000 0.3147 2 Li :dxy 3.6975 7.6411 4.2276 -11.4875 0.1849 0.0000 -0.7977 3 Li :dxy -1.8247 -1.6121 -0.8264 1.4348 -0.0206 -0.0000 0.0867 4 Li :fxyz -0.0288 0.2105 -0.4244 -0.1529 0.0985 0.0000 1.7060 5 Li :fxyz 0.0818 -0.6619 1.1403 0.0844 0.0374 -0.0000 -1.0549 6 Li :g500 -0.2811 -0.5807 -0.3081 1.0748 -0.1370 0.2887 0.0664 7 Li :g500 -0.2811 -0.5807 -0.3081 1.0748 -0.1370 -0.2887 0.0664 8 Li :g500 -0.2824 -0.5536 -0.3678 1.0742 0.6893 -0.0000 0.1315 9 H :dxy -0.0009 0.0043 -0.0090 0.0007 0.0354 0.0000 0.0263 10 H :dxy 0.0035 -0.0330 0.0712 0.0127 -0.2497 0.0000 -0.1808 11 H :fxyz 0.0002 0.0052 -0.0077 -0.0061 0.0041 -0.0000 0.0173 Orbital 8 9 10 1 Li :dxy -0.8091 0.6893 0.0832 2 Li :dxy 9.9049 0.0523 1.3729 3 Li :dxy -0.9556 -0.0008 -0.1257 4 Li :fxyz -0.0001 1.0334 0.2090 5 Li :fxyz -0.0032 -0.3754 -0.1411 6 Li :g500 -1.0945 -0.0686 -0.1584 7 Li :g500 -1.0945 -0.0686 -0.1584 8 Li :g500 -1.0987 0.3169 -0.1757 9 H :dxy -0.0002 0.1648 -0.0855 10 H :dxy -0.0070 -1.6862 -0.1049 11 H :fxyz 0.0138 0.0078 1.0335 Total CPU time used in SIRIUS : 1.25 seconds Total wall time used in SIRIUS : 0.32 seconds Date and time (Linux) : Sat Jan 18 07:22:00 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -7.9266736240990081 Iter. 1: Coupled cluster CC2 energy : -7.9266704263991423 Iter. 2: Coupled cluster CC2 energy : -7.9267816520426022 Iter. 3: Coupled cluster CC2 energy : -7.9267844358584529 Iter. 4: Coupled cluster CC2 energy : -7.9267817964057610 Iter. 5: Coupled cluster CC2 energy : -7.9267820416101449 Iter. 6: Coupled cluster CC2 energy : -7.9267820977776751 Iter. 7: Coupled cluster CC2 energy : -7.9267820644683917 Iter. 8: Coupled cluster CC2 energy : -7.9267820692691116 CC2 energy converged to within 0.10D-07 is -7.926782069269 Final 2-norm of the CC vector function: 5.71386309D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8633986983 Total MP2 energy: -7.9266736241 Total CC2 energy: -7.9267820693 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1493305781 4.0634917345 2 0.2408361113 6.5534839553 3 0.2559794875 6.9655561829 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.777451491186841 @@ 1 2 -7.685945958002413 @@ 1 3 -7.670802581817969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4731 % Double Excitation Contribution : 3.5269 % ||T1||/||T2|| : 5.2301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.803429 | | 1 1 | 3 2 | 47 | | 0.508421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.058105 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.038789 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.078805 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060816 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.058291 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.046813 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.037621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.196441 Printed all double excitations greater than 0.037560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5628 % Double Excitation Contribution : 4.4372 % ||T1||/||T2|| : 4.6408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.217469 | | 1 1 | 2 2 | 46 | | 0.877325 | | 1 1 | 3 2 | 47 | | 0.230038 | | 1 1 | 6 2 | 50 | | 0.223495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.081641 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.060577 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.082470 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.079704 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.064717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9252 % Double Excitation Contribution : 4.0748 % ||T1||/||T2|| : 4.8519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.512487 | | 1 1 | 2 2 | 46 | | -0.334427 | | 1 1 | 3 2 | 47 | | 0.709218 | | 1 1 | 7 2 | 51 | | -0.228191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.051562 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.053832 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.045213 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.063801 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.044252 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.061305 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.065051 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040372 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1308844673 3.5615475275 2 0.2242735281 6.1027931400 3 0.2517913433 6.8515909828 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.795897601944877 @@ 1 2 -7.702508541215663 @@ 1 3 -7.674990725986190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4907 % Double Excitation Contribution (+/-): 0.0109 % / 0.4985 % ||T1||/||T2|| : 13.9762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.763353 | | 1 1 | 3 2 | 47 | | 0.527982 | | 1 1 | 7 2 | 51 | | -0.240373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016897 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026277 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.021339 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021969 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.017370 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.016543 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.014947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2328 % Double Excitation Contribution (+/-): 0.0056 % / 0.7616 % ||T1||/||T2|| : 11.3730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.838135 | | 1 1 | 4 2 | 48 | | 0.313273 | | 1 1 | 6 2 | 50 | | 0.236907 | | 1 1 | 7 2 | 51 | | 0.260358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034971 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.025276 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027736 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.029383 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.029404 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.019669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8423 % Double Excitation Contribution (+/-): 0.0079 % / 1.1498 % ||T1||/||T2|| : 9.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.610827 | | 1 1 | 3 2 | 47 | | 0.705123 | | 1 1 | 6 2 | 50 | | 0.221195 | | 1 1 | 7 2 | 51 | | -0.221104 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.050310 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.032414 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.035464 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.025006 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.024570 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.029651 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.022390 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021519 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1893006554 5.1511328666 2 0.2694207885 7.3313125899 3 0.3184314773 8.6649612743 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.737481413819422 @@ 2 2 -7.657361280773592 @@ 2 3 -7.608350591933198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6720 % Double Excitation Contribution : 4.3280 % ||T1||/||T2|| : 4.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.727006 | | 2 1 | 2 2 | 26 | | -0.596771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060734 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.044755 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.047944 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065420 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057159 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048754 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047794 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.041608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5113 % Double Excitation Contribution : 4.4887 % ||T1||/||T2|| : 4.6128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.642319 | | 2 1 | 2 2 | 26 | | 0.676530 | | 2 1 | 4 2 | 28 | | -0.277623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059121 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.055810 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064737 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059681 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.051168 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.048869 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.046949 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.053866 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.053085 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7926 % Double Excitation Contribution : 4.2074 % ||T1||/||T2|| : 4.7715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.949898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060470 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.059729 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.048994 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.078675 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.082945 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.066379 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.048421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195747 Printed all double excitations greater than 0.041024 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1659140514 4.5147509986 2 0.2612259659 7.1083201242 3 0.3095266569 8.4226487833 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.760868017865166 @@ 2 2 -7.665556103352983 @@ 2 3 -7.617255412398003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4709 % Double Excitation Contribution (+/-): 0.0082 % / 0.5210 % ||T1||/||T2|| : 13.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.615797 | | 2 1 | 2 2 | 26 | | 0.645562 | | 2 1 | 3 2 | 27 | | 0.295289 | | 2 1 | 4 2 | 28 | | -0.293125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017618 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015380 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.014554 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021218 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.020826 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018469 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016591 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016289 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.014858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9027 % Double Excitation Contribution (+/-): 0.0070 % / 1.0904 % ||T1||/||T2|| : 9.4936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.773717 | | 2 1 | 2 2 | 26 | | 0.506819 | | 2 1 | 4 2 | 28 | | -0.291280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033161 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.027372 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028159 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037700 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036946 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1209 % Double Excitation Contribution (+/-): 0.0070 % / 0.8722 % ||T1||/||T2|| : 10.6182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.385941 | | 2 1 | 3 2 | 27 | | 0.894465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019915 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030739 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.021726 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.025178 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.032013 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029511 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.029351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018753 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1893006554 5.1511328666 2 0.2694207885 7.3313125899 3 0.3184314773 8.6649612743 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.737481413819421 @@ 3 2 -7.657361280773591 @@ 3 3 -7.608350591933197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6720 % Double Excitation Contribution : 4.3280 % ||T1||/||T2|| : 4.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.727006 | | 3 1 | 2 2 | 26 | | -0.596771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060734 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.044755 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.047944 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065420 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057159 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048754 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047794 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.041608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5113 % Double Excitation Contribution : 4.4887 % ||T1||/||T2|| : 4.6128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.642319 | | 3 1 | 2 2 | 26 | | 0.676530 | | 3 1 | 4 2 | 28 | | -0.277623 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059121 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.055810 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064737 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059681 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.051168 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.048869 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.046949 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.053866 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.053085 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7926 % Double Excitation Contribution : 4.2074 % ||T1||/||T2|| : 4.7715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.949898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060470 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.059729 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.048994 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.078675 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.082945 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.066379 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.048421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195747 Printed all double excitations greater than 0.041024 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1659140514 4.5147509986 2 0.2612259659 7.1083201242 3 0.3095266569 8.4226487833 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.760868017865167 @@ 3 2 -7.665556103352981 @@ 3 3 -7.617255412398002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4709 % Double Excitation Contribution (+/-): 0.0082 % / 0.5210 % ||T1||/||T2|| : 13.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.615797 | | 3 1 | 2 2 | 26 | | 0.645562 | | 3 1 | 3 2 | 27 | | 0.295289 | | 3 1 | 4 2 | 28 | | -0.293125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017618 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015380 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.014554 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021218 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.020826 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018469 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016591 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016289 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.014858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9027 % Double Excitation Contribution (+/-): 0.0070 % / 1.0904 % ||T1||/||T2|| : 9.4936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.773717 | | 3 1 | 2 2 | 26 | | 0.506819 | | 3 1 | 4 2 | 28 | | -0.291280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033161 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.027372 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028159 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037700 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036946 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1209 % Double Excitation Contribution (+/-): 0.0070 % / 0.8722 % ||T1||/||T2|| : 10.6182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.385941 | | 3 1 | 3 2 | 27 | | 0.894465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019915 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030739 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.021726 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.025178 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.032013 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029511 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.029351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018753 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3147002988 8.5634307422 2 0.5729066155 15.5895820315 3 0.5961831277 16.2229681481 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.612081770449335 @@ 4 2 -7.353875453742534 @@ 4 3 -7.330598941542386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5335 % Double Excitation Contribution : 4.4665 % ||T1||/||T2|| : 4.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.965903 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.074626 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.057944 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.059639 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.086081 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.074192 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.065178 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.043470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1547 % Double Excitation Contribution : 4.8453 % ||T1||/||T2|| : 4.4315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.806332 | | 4 1 | 3 2 | 14 | | 0.520750 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.044920 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.056412 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.048685 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.061679 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056355 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.046987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6999 % Double Excitation Contribution : 4.3001 % ||T1||/||T2|| : 4.7175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.539057 | | 4 1 | 3 2 | 14 | | 0.812168 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.042491 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.042673 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.046156 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.058768 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.058971 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.050345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041473 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3155786236 8.5873311756 2 0.5724610719 15.5774581726 3 0.5953047948 16.1990674932 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.611203445654594 @@ 4 2 -7.354320997372167 @@ 4 3 -7.331477274475298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0846 % Double Excitation Contribution (+/-): 0.0066 % / 0.9088 % ||T1||/||T2|| : 10.4040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.982639 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033171 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.027067 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.027246 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.037945 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.037006 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.031866 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.021825 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.020688 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.020049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1910 % Double Excitation Contribution (+/-): 0.0073 % / 0.8017 % ||T1||/||T2|| : 11.0728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.765723 | | 4 1 | 3 2 | 14 | | -0.609949 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.024124 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.018493 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.019721 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.027766 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.024708 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.021575 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.018586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1866 % Double Excitation Contribution (+/-): 0.0072 % / 0.8062 % ||T1||/||T2|| : 11.0423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.621620 | | 4 1 | 3 2 | 14 | | 0.773793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.021299 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024643 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.022175 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.019303 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022139 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.018618 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.024619 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.024184 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.022542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018038 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.9267820692691116 Iter. 1: Coupled cluster CCSD energy : -7.9355727414143677 Iter. 2: Coupled cluster CCSD energy : -7.9389177795764487 Iter. 3: Coupled cluster CCSD energy : -7.9389034968509931 Iter. 4: Coupled cluster CCSD energy : -7.9388785207984114 Iter. 5: Coupled cluster CCSD energy : -7.9389048858996114 Iter. 6: Coupled cluster CCSD energy : -7.9389118344492031 Iter. 7: Coupled cluster CCSD energy : -7.9389103665028884 Iter. 8: Coupled cluster CCSD energy : -7.9389105592624043 Iter. 9: Coupled cluster CCSD energy : -7.9389105615388926 CCSD energy converged to within 0.10D-07 is -7.938910561539 Final 2-norm of the CC vector function: 1.14970093D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8633986983 Total RSTAR energy: -7.9267820693 Total CCSD energy: -7.9389105615 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1413754954 3.8470229241 2 0.2341340056 6.3711103842 3 0.2509705494 6.8292560453 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.797535066106085 @@ 1 2 -7.704776555894401 @@ 1 3 -7.687940012132488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9835 % Double Excitation Contribution : 8.0165 % ||T1||/||T2|| : 3.3874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.780122 | | 1 1 | 3 2 | 47 | | 0.501408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.071794 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.110004 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082353 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097172 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067938 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.066777 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.060311 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.060540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.191816 Printed all double excitations greater than 0.056627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4613 % Double Excitation Contribution : 8.5387 % ||T1||/||T2|| : 3.2728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.868866 | | 1 1 | 3 2 | 47 | | 0.192803 | | 1 1 | 6 2 | 50 | | 0.223662 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096098 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063139 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.062379 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103166 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.116231 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.093674 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060197 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.074662 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.063419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5503 % Double Excitation Contribution : 7.4497 % ||T1||/||T2|| : 3.5247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.526471 | | 1 1 | 2 2 | 46 | | -0.279906 | | 1 1 | 3 2 | 47 | | 0.697361 | | 1 1 | 7 2 | 51 | | -0.226429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.056947 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.059430 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.071614 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.058857 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.073637 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.098405 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064662 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.058092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.192406 Printed all double excitations greater than 0.054588 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1281645470 3.4875347294 2 0.2199343666 5.9847185502 3 0.2472471815 6.7279380517 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.810746014580936 @@ 1 2 -7.718976194950861 @@ 1 3 -7.691663379999646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8457 % Double Excitation Contribution (+/-): 0.0133 % / 1.1410 % ||T1||/||T2|| : 9.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.768248 | | 1 1 | 3 2 | 47 | | 0.528661 | | 1 1 | 7 2 | 51 | | -0.226154 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022142 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034415 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033464 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033142 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.026143 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.023887 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.028064 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.021741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3395 % Double Excitation Contribution (+/-): 0.0055 % / 1.6550 % ||T1||/||T2|| : 7.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.847396 | | 1 1 | 4 2 | 48 | | 0.305879 | | 1 1 | 6 2 | 50 | | 0.240608 | | 1 1 | 7 2 | 51 | | 0.254184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043397 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.038782 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033860 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044237 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039931 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029391 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.034248 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027220 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9296 % Double Excitation Contribution (+/-): 0.0081 % / 2.0623 % ||T1||/||T2|| : 6.8774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.607466 | | 1 1 | 3 2 | 47 | | 0.701820 | | 1 1 | 6 2 | 50 | | 0.215580 | | 1 1 | 7 2 | 51 | | -0.235776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.059871 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035050 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.050059 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033748 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.028942 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035033 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031220 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197919 Printed all double excitations greater than 0.028778 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812266239 4.9314272919 2 0.2638544912 7.1798459348 3 0.3103709754 8.4456238601 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.757683937642055 @@ 2 2 -7.675056070365804 @@ 2 3 -7.628539586108507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2578 % Double Excitation Contribution : 8.7422 % ||T1||/||T2|| : 3.2309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.698908 | | 2 1 | 2 2 | 26 | | -0.590637 | | 2 1 | 3 2 | 27 | | -0.191641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070659 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.064201 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076376 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.085727 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068181 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063500 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066109 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.191058 Printed all double excitations greater than 0.059134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8433 % Double Excitation Contribution : 8.1567 % ||T1||/||T2|| : 3.3556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.644872 | | 2 1 | 2 2 | 26 | | 0.647901 | | 2 1 | 4 2 | 28 | | -0.273637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061593 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069882 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082525 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070145 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057321 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062334 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.061179 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067000 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076760 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.191670 Printed all double excitations greater than 0.057120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4489 % Double Excitation Contribution : 8.5511 % ||T1||/||T2|| : 3.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.923263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084671 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070583 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.078083 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100567 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122131 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.096849 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066975 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.083411 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062767 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058484 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611434556 4.3849364835 2 0.2565869715 6.9820866652 3 0.3024972729 8.2313695141 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.777767105930356 @@ 2 2 -7.682323590021797 @@ 2 3 -7.636413288683104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5220 % Double Excitation Contribution (+/-): 0.0099 % / 1.4680 % ||T1||/||T2|| : 8.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.619368 | | 2 1 | 2 2 | 26 | | 0.642882 | | 2 1 | 3 2 | 27 | | 0.289356 | | 2 1 | 4 2 | 28 | | -0.285461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026466 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029803 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034350 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028313 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024506 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027776 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031209 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9728 % Double Excitation Contribution (+/-): 0.0072 % / 2.0200 % ||T1||/||T2|| : 6.9519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.762089 | | 2 1 | 2 2 | 26 | | 0.515598 | | 2 1 | 4 2 | 28 | | -0.296861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037315 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035331 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041890 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050178 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041412 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030179 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034044 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9915 % Double Excitation Contribution (+/-): 0.0070 % / 2.0015 % ||T1||/||T2|| : 6.9849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.364146 | | 2 1 | 3 2 | 27 | | 0.896837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043335 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.028624 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.039442 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043761 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050555 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043653 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031818 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033984 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028344 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812266239 4.9314272919 2 0.2638544912 7.1798459348 3 0.3103709754 8.4456238601 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.757683937642057 @@ 3 2 -7.675056070365804 @@ 3 3 -7.628539586108509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2578 % Double Excitation Contribution : 8.7422 % ||T1||/||T2|| : 3.2309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.698908 | | 3 1 | 2 2 | 26 | | -0.590637 | | 3 1 | 3 2 | 27 | | -0.191641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070659 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.064201 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076376 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.085727 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068181 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063500 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066109 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.191058 Printed all double excitations greater than 0.059134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8433 % Double Excitation Contribution : 8.1567 % ||T1||/||T2|| : 3.3556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.644872 | | 3 1 | 2 2 | 26 | | 0.647901 | | 3 1 | 4 2 | 28 | | -0.273637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061593 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069882 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082525 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070145 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057321 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062334 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.061179 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067000 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076760 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.191670 Printed all double excitations greater than 0.057120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4489 % Double Excitation Contribution : 8.5511 % ||T1||/||T2|| : 3.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.923263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084671 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070583 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.078083 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100567 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122131 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.096849 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066975 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.083411 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062767 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058484 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611434556 4.3849364835 2 0.2565869715 6.9820866652 3 0.3024972729 8.2313695141 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.777767105930357 @@ 3 2 -7.682323590021799 @@ 3 3 -7.636413288683109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5220 % Double Excitation Contribution (+/-): 0.0099 % / 1.4680 % ||T1||/||T2|| : 8.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.619368 | | 3 1 | 2 2 | 26 | | 0.642882 | | 3 1 | 3 2 | 27 | | 0.289356 | | 3 1 | 4 2 | 28 | | -0.285461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026466 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029803 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034350 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028313 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024506 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027776 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031209 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9728 % Double Excitation Contribution (+/-): 0.0072 % / 2.0200 % ||T1||/||T2|| : 6.9519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.762089 | | 3 1 | 2 2 | 26 | | 0.515598 | | 3 1 | 4 2 | 28 | | -0.296861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037315 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035331 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041890 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050178 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041412 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030179 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034044 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9915 % Double Excitation Contribution (+/-): 0.0070 % / 2.0015 % ||T1||/||T2|| : 6.9849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.364146 | | 3 1 | 3 2 | 27 | | 0.896837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043335 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.028624 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.039442 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043761 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050555 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043653 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031818 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033984 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028344 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3078570102 8.3772153872 2 0.5516353347 15.0107610368 3 0.5834399350 15.8762082353 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.631053551303488 @@ 4 2 -7.387275226821069 @@ 4 3 -7.355470626518033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5227 % Double Excitation Contribution : 8.4773 % ||T1||/||T2|| : 3.2858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.944671 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.090462 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066826 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.082498 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100687 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114817 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.093573 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072626 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076242 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.058410 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.191335 Printed all double excitations greater than 0.058231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3983 % Double Excitation Contribution : 34.6017 % ||T1||/||T2|| : 1.3748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.530615 | | 4 1 | 3 2 | 14 | | 0.583487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141435 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141435 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.206953 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.141315 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.138033 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.141315 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.138033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8848 Printed all single excitations greater than 0.161738 Printed all double excitations greater than 0.117646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6289 % Double Excitation Contribution : 16.3711 % ||T1||/||T2|| : 2.2602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.786318 | | 4 1 | 3 2 | 14 | | 0.462485 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.085400 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.085400 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.095198 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.084399 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.084399 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.083047 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088601 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.096648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.182898 Printed all double excitations greater than 0.080923 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3076986586 8.3729064207 2 0.5646637913 15.3652833748 3 0.5864202910 15.9573078457 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.631211902914453 @@ 4 2 -7.374246770230297 @@ 4 3 -7.352490270584140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8920 % Double Excitation Contribution (+/-): 0.0066 % / 2.1013 % ||T1||/||T2|| : 6.8146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976295 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046012 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.034035 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.042142 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050897 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059018 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048035 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037444 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039122 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030089 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0114 % Double Excitation Contribution (+/-): 0.0079 % / 1.9807 % ||T1||/||T2|| : 7.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.762571 | | 4 1 | 3 2 | 14 | | -0.603682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035134 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031947 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.038755 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042755 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034074 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029561 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029134 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029031 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8805 % Double Excitation Contribution (+/-): 0.0075 % / 2.1121 % ||T1||/||T2|| : 6.7956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.615021 | | 4 1 | 3 2 | 14 | | 0.770345 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032543 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035827 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029314 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035379 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032277 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.037961 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.045049 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.037040 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.029911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029117 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.9389105615388926 Iter. 1: Coupled cluster CC3 energy : -7.9391078029257782 Iter. 2: Coupled cluster CC3 energy : -7.9391403362571475 Iter. 3: Coupled cluster CC3 energy : -7.9391515390214815 Iter. 4: Coupled cluster CC3 energy : -7.9391532817222741 Iter. 5: Coupled cluster CC3 energy : -7.9391530839564970 Iter. 6: Coupled cluster CC3 energy : -7.9391529340969935 Iter. 7: Coupled cluster CC3 energy : -7.9391529701234482 Iter. 8: Coupled cluster CC3 energy : -7.9391529885855254 Iter. 9: Coupled cluster CC3 energy : -7.9391529907823726 CC3 energy converged to within 0.10D-07 is -7.939152990782 Final 2-norm of the CC vector function: 3.00232193D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8633986983 Total RSTAR energy: -7.9389105615 Total CC3 energy: -7.9391529908 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.250971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1409244761 3.8347500637 2 0.2338142500 6.3624093908 3 0.2506895152 6.8216087145 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.798228514684816 @@ 1 2 -7.705338740771291 @@ 1 3 -7.688463475618635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7105 % Double Excitation Contribution : 8.2895 % ||T1||/||T2|| : 3.3262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.778698 | | 1 1 | 3 2 | 47 | | 0.500927 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073356 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.112554 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083630 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099024 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.068476 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067931 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.060874 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.061951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.191531 Printed all double excitations greater than 0.057583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2752 % Double Excitation Contribution : 8.7248 % ||T1||/||T2|| : 3.2344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.868307 | | 1 1 | 3 2 | 47 | | 0.191834 | | 1 1 | 6 2 | 50 | | 0.223532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097696 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063911 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063682 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.104370 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117760 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094442 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060906 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.075391 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.063797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.191076 Printed all double excitations greater than 0.059075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3706 % Double Excitation Contribution : 7.6294 % ||T1||/||T2|| : 3.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.527450 | | 1 1 | 2 2 | 46 | | -0.277033 | | 1 1 | 3 2 | 47 | | 0.696529 | | 1 1 | 7 2 | 51 | | -0.226123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.057663 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.060044 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.072598 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.060103 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.074674 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.100094 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065227 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.059041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192219 Printed all double excitations greater than 0.055243 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= 0.250690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140924 3.834751 2 0.233814 6.362410 3 0.250690 6.821609 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 -7.688463463449169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7105 % Double Excitation Contribution : 8.2895 % ||T1||/||T2|| : 3.3262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.778698 | | 1 1 | 3 2 | 47 | | 0.500927 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073356 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.112554 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083630 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099024 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.068476 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067931 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.060874 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.061951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.191531 Printed all double excitations greater than 0.057583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2752 % Double Excitation Contribution : 8.7248 % ||T1||/||T2|| : 3.2344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.868307 | | 1 1 | 3 2 | 47 | | 0.191834 | | 1 1 | 6 2 | 50 | | 0.223532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097696 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063911 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063682 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.104370 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117760 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094442 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060906 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.075391 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.063797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.191076 Printed all double excitations greater than 0.059075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3706 % Double Excitation Contribution : 7.6294 % ||T1||/||T2|| : 3.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.527450 | | 1 1 | 2 2 | 46 | | -0.277033 | | 1 1 | 3 2 | 47 | | 0.696529 | | 1 1 | 7 2 | 51 | | -0.226123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.057663 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.060044 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.072598 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.060103 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.074674 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.100094 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065227 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.059041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192219 Printed all double excitations greater than 0.055243 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= 0.233814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140926 3.834787 2 0.233815 6.362434 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.705337848472351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7105 % Double Excitation Contribution : 8.2895 % ||T1||/||T2|| : 3.3262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.778698 | | 1 1 | 3 2 | 47 | | 0.500928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073356 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.112554 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083630 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099024 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.068476 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067931 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.060874 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.061951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.191531 Printed all double excitations greater than 0.057583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2752 % Double Excitation Contribution : 8.7248 % ||T1||/||T2|| : 3.2344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.868307 | | 1 1 | 3 2 | 47 | | 0.191834 | | 1 1 | 6 2 | 50 | | 0.223532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097697 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063911 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063682 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.104370 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117760 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094442 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060906 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.075391 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.063797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.191076 Printed all double excitations greater than 0.059075 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140935 3.835042 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.798217789014719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7155 % Double Excitation Contribution : 8.2845 % ||T1||/||T2|| : 3.3273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.778721 | | 1 1 | 3 2 | 47 | | 0.500935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073320 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.112503 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083605 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098994 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.068465 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067910 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.060867 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.061932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.191536 Printed all double excitations greater than 0.057566 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.247247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1281391801 3.4868444617 2 0.2197600509 5.9799751796 3 0.2470151614 6.7216244635 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.811013810694458 @@ 1 2 -7.719392939863153 @@ 1 3 -7.692137829347801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8116 % Double Excitation Contribution (+/-): 0.0139 % / 1.1745 % ||T1||/||T2|| : 9.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.768384 | | 1 1 | 3 2 | 47 | | 0.528585 | | 1 1 | 7 2 | 51 | | -0.225744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022624 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035071 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033946 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033606 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.026483 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.024091 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.028308 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.022247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2958 % Double Excitation Contribution (+/-): 0.0059 % / 1.6983 % ||T1||/||T2|| : 7.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.847720 | | 1 1 | 4 2 | 48 | | 0.305492 | | 1 1 | 6 2 | 50 | | 0.240552 | | 1 1 | 7 2 | 51 | | 0.253958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044245 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039635 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034270 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044961 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.040250 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029803 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.034635 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027334 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8749 % Double Excitation Contribution (+/-): 0.0086 % / 2.1165 % ||T1||/||T2|| : 6.7865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.607093 | | 1 1 | 3 2 | 47 | | 0.701838 | | 1 1 | 6 2 | 50 | | 0.215112 | | 1 1 | 7 2 | 51 | | -0.236220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061093 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035402 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.050865 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033973 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029288 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035592 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031639 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029155 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= 0.247015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128139 3.486844 2 0.219760 5.979975 3 0.247015 6.721624 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 -7.692137835337893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8116 % Double Excitation Contribution (+/-): 0.0139 % / 1.1745 % ||T1||/||T2|| : 9.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.768384 | | 1 1 | 3 2 | 47 | | 0.528585 | | 1 1 | 7 2 | 51 | | -0.225744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022624 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035071 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033946 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033606 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.026483 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.024091 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.028308 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.022247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2958 % Double Excitation Contribution (+/-): 0.0059 % / 1.6983 % ||T1||/||T2|| : 7.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.847720 | | 1 1 | 4 2 | 48 | | 0.305492 | | 1 1 | 6 2 | 50 | | 0.240552 | | 1 1 | 7 2 | 51 | | 0.253958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044245 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039635 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034270 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044961 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.040250 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029803 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.034635 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027334 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8749 % Double Excitation Contribution (+/-): 0.0086 % / 2.1165 % ||T1||/||T2|| : 6.7865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.607093 | | 1 1 | 3 2 | 47 | | 0.701838 | | 1 1 | 6 2 | 50 | | 0.215112 | | 1 1 | 7 2 | 51 | | -0.236220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061093 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035402 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.050865 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033973 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029288 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035592 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031639 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029155 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= 0.219760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128138 3.486815 2 0.219760 5.979965 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 -7.719393309056811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8116 % Double Excitation Contribution (+/-): 0.0139 % / 1.1745 % ||T1||/||T2|| : 9.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.768384 | | 1 1 | 3 2 | 47 | | 0.528585 | | 1 1 | 7 2 | 51 | | -0.225744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022624 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035071 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033946 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033606 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.026483 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.024091 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.028308 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.022247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2958 % Double Excitation Contribution (+/-): 0.0059 % / 1.6983 % ||T1||/||T2|| : 7.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.847721 | | 1 1 | 4 2 | 48 | | 0.305492 | | 1 1 | 6 2 | 50 | | 0.240552 | | 1 1 | 7 2 | 51 | | 0.253959 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044245 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039635 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034270 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044961 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.040250 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029803 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.034635 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027334 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026109 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128135 3.486721 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.811018356018836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8116 % Double Excitation Contribution (+/-): 0.0139 % / 1.1745 % ||T1||/||T2|| : 9.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.768384 | | 1 1 | 3 2 | 47 | | 0.528585 | | 1 1 | 7 2 | 51 | | -0.225744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022624 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035071 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033946 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033606 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.026483 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.024091 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.028308 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.022247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021803 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.310371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1808516556 4.9212238850 2 0.2635644416 7.1719532850 3 0.3100853261 8.4378509467 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.758301335201609 @@ 2 2 -7.675588549164297 @@ 2 3 -7.629067664670115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0278 % Double Excitation Contribution : 8.9722 % ||T1||/||T2|| : 3.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.697514 | | 2 1 | 2 2 | 26 | | -0.590211 | | 2 1 | 3 2 | 27 | | -0.191869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072025 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065448 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077226 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086899 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068638 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6406 % Double Excitation Contribution : 8.3594 % ||T1||/||T2|| : 3.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.644850 | | 2 1 | 2 2 | 26 | | 0.646461 | | 2 1 | 4 2 | 28 | | -0.273367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062698 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.070679 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083665 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070756 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057906 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063693 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062452 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067827 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077849 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191458 Printed all double excitations greater than 0.057825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2596 % Double Excitation Contribution : 8.7404 % ||T1||/||T2|| : 3.2313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086288 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.071476 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.079576 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.101671 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123704 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.097552 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067742 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084169 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062997 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191060 Printed all double excitations greater than 0.059128 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= 0.310085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180852 4.921224 2 0.263564 7.171954 3 0.310085 8.437851 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 -7.629067649145646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0278 % Double Excitation Contribution : 8.9722 % ||T1||/||T2|| : 3.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.697514 | | 2 1 | 2 2 | 26 | | -0.590211 | | 2 1 | 3 2 | 27 | | -0.191869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072025 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065448 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077226 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086899 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068638 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6406 % Double Excitation Contribution : 8.3594 % ||T1||/||T2|| : 3.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.644850 | | 2 1 | 2 2 | 26 | | 0.646461 | | 2 1 | 4 2 | 28 | | -0.273367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062698 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.070679 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083665 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070756 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057906 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063693 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062452 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067827 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077849 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191458 Printed all double excitations greater than 0.057825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2596 % Double Excitation Contribution : 8.7404 % ||T1||/||T2|| : 3.2313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086288 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.071476 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.079576 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.101671 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123704 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.097552 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067742 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084169 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062997 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191060 Printed all double excitations greater than 0.059128 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= 0.263564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180855 4.921319 2 0.263567 7.172027 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.675585838130015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0278 % Double Excitation Contribution : 8.9722 % ||T1||/||T2|| : 3.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.697519 | | 2 1 | 2 2 | 26 | | -0.590206 | | 2 1 | 3 2 | 27 | | -0.191868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072026 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065449 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077227 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086900 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068639 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6406 % Double Excitation Contribution : 8.3594 % ||T1||/||T2|| : 3.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.644845 | | 2 1 | 2 2 | 26 | | 0.646466 | | 2 1 | 4 2 | 28 | | -0.273369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062697 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.070678 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083664 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070755 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057906 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063693 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062453 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067827 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077850 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191458 Printed all double excitations greater than 0.057825 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180861 4.921483 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.758291827266324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0278 % Double Excitation Contribution : 8.9722 % ||T1||/||T2|| : 3.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.697519 | | 2 1 | 2 2 | 26 | | -0.590206 | | 2 1 | 3 2 | 27 | | -0.191868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072026 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065449 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077227 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086900 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068639 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059907 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.302497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1609907800 4.3807819698 2 0.2563520340 6.9756936893 3 0.3022708420 8.2252080160 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.778162210747287 @@ 2 2 -7.682800956816315 @@ 2 3 -7.636882148824926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4782 % Double Excitation Contribution (+/-): 0.0104 % / 1.5114 % ||T1||/||T2|| : 8.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.619433 | | 2 1 | 2 2 | 26 | | 0.642649 | | 2 1 | 3 2 | 27 | | 0.289176 | | 2 1 | 4 2 | 28 | | -0.285307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution (+/-): 0.0076 % / 2.0711 % ||T1||/||T2|| : 6.8634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.761594 | | 2 1 | 2 2 | 26 | | 0.515920 | | 2 1 | 4 2 | 28 | | -0.296918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038038 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036016 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042361 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050872 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041734 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030550 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034387 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9381 % Double Excitation Contribution (+/-): 0.0075 % / 2.0544 % ||T1||/||T2|| : 6.8919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.363416 | | 2 1 | 3 2 | 27 | | 0.896837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044230 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029019 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040261 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.044293 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.051318 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.044016 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032227 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034352 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028719 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= 0.302271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160991 4.380782 2 0.256352 6.975694 3 0.302271 8.225208 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 -7.636882153662778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4782 % Double Excitation Contribution (+/-): 0.0104 % / 1.5114 % ||T1||/||T2|| : 8.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.619433 | | 2 1 | 2 2 | 26 | | 0.642649 | | 2 1 | 3 2 | 27 | | 0.289176 | | 2 1 | 4 2 | 28 | | -0.285306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution (+/-): 0.0076 % / 2.0711 % ||T1||/||T2|| : 6.8634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.761594 | | 2 1 | 2 2 | 26 | | 0.515920 | | 2 1 | 4 2 | 28 | | -0.296918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038038 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036016 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042361 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050872 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041734 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030550 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034387 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9381 % Double Excitation Contribution (+/-): 0.0075 % / 2.0544 % ||T1||/||T2|| : 6.8919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.363416 | | 2 1 | 3 2 | 27 | | 0.896837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044230 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029019 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040261 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.044293 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.051318 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.044016 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032227 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034352 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028719 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= 0.256352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160990 4.380763 2 0.256351 6.975671 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.682801807817239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4782 % Double Excitation Contribution (+/-): 0.0104 % / 1.5114 % ||T1||/||T2|| : 8.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.619435 | | 2 1 | 2 2 | 26 | | 0.642647 | | 2 1 | 3 2 | 27 | | 0.289175 | | 2 1 | 4 2 | 28 | | -0.285306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution (+/-): 0.0076 % / 2.0711 % ||T1||/||T2|| : 6.8634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.761592 | | 2 1 | 2 2 | 26 | | 0.515922 | | 2 1 | 4 2 | 28 | | -0.296918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038037 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036016 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042361 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050872 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041734 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030550 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034387 | | 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160989 4.380727 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.778164221798239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4782 % Double Excitation Contribution (+/-): 0.0104 % / 1.5114 % ||T1||/||T2|| : 8.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.619435 | | 2 1 | 2 2 | 26 | | 0.642647 | | 2 1 | 3 2 | 27 | | 0.289175 | | 2 1 | 4 2 | 28 | | -0.285306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024672 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.310371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1808516556 4.9212238850 2 0.2635644416 7.1719532850 3 0.3100853261 8.4378509467 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.758301335201609 @@ 3 2 -7.675588549164299 @@ 3 3 -7.629067664670110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0278 % Double Excitation Contribution : 8.9722 % ||T1||/||T2|| : 3.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.697514 | | 3 1 | 2 2 | 26 | | -0.590211 | | 3 1 | 3 2 | 27 | | -0.191869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072025 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065448 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077226 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086899 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068638 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6406 % Double Excitation Contribution : 8.3594 % ||T1||/||T2|| : 3.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.644850 | | 3 1 | 2 2 | 26 | | 0.646461 | | 3 1 | 4 2 | 28 | | -0.273367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062698 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.070679 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083665 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070756 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057906 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063693 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062452 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067827 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077849 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191458 Printed all double excitations greater than 0.057825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2596 % Double Excitation Contribution : 8.7404 % ||T1||/||T2|| : 3.2313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086288 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.071476 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.079576 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.101671 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123704 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.097552 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067742 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084169 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062997 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191060 Printed all double excitations greater than 0.059128 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= 0.310085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180852 4.921224 2 0.263564 7.171954 3 0.310085 8.437851 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 -7.629067649145640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0278 % Double Excitation Contribution : 8.9722 % ||T1||/||T2|| : 3.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.697514 | | 3 1 | 2 2 | 26 | | -0.590211 | | 3 1 | 3 2 | 27 | | -0.191869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072025 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065448 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077226 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086899 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068638 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6406 % Double Excitation Contribution : 8.3594 % ||T1||/||T2|| : 3.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.644850 | | 3 1 | 2 2 | 26 | | 0.646461 | | 3 1 | 4 2 | 28 | | -0.273367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062698 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.070679 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083665 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070756 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057906 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063693 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062452 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067827 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077849 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191458 Printed all double excitations greater than 0.057825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2596 % Double Excitation Contribution : 8.7404 % ||T1||/||T2|| : 3.2313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086288 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.071476 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.079576 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.101671 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123704 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.097552 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067742 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084169 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062997 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191060 Printed all double excitations greater than 0.059128 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= 0.263564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180855 4.921319 2 0.263567 7.172027 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.675585838130019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0278 % Double Excitation Contribution : 8.9722 % ||T1||/||T2|| : 3.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.697519 | | 3 1 | 2 2 | 26 | | -0.590206 | | 3 1 | 3 2 | 27 | | -0.191868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072026 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065449 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077227 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086900 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068639 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6406 % Double Excitation Contribution : 8.3594 % ||T1||/||T2|| : 3.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.644845 | | 3 1 | 2 2 | 26 | | 0.646466 | | 3 1 | 4 2 | 28 | | -0.273369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062697 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.070678 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083664 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070755 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057906 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063693 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062453 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067827 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077850 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191458 Printed all double excitations greater than 0.057825 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180861 4.921483 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.758291827266323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0278 % Double Excitation Contribution : 8.9722 % ||T1||/||T2|| : 3.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.697519 | | 3 1 | 2 2 | 26 | | -0.590206 | | 3 1 | 3 2 | 27 | | -0.191868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072026 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065449 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077227 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086900 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068639 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059907 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.302497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1609907800 4.3807819698 2 0.2563520340 6.9756936893 3 0.3022708420 8.2252080160 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.778162210747285 @@ 3 2 -7.682800956816317 @@ 3 3 -7.636882148824924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4782 % Double Excitation Contribution (+/-): 0.0104 % / 1.5114 % ||T1||/||T2|| : 8.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.619433 | | 3 1 | 2 2 | 26 | | 0.642649 | | 3 1 | 3 2 | 27 | | 0.289176 | | 3 1 | 4 2 | 28 | | -0.285307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution (+/-): 0.0076 % / 2.0711 % ||T1||/||T2|| : 6.8634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.761594 | | 3 1 | 2 2 | 26 | | 0.515920 | | 3 1 | 4 2 | 28 | | -0.296918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038038 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036016 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042361 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050872 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041734 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030550 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034387 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9381 % Double Excitation Contribution (+/-): 0.0075 % / 2.0544 % ||T1||/||T2|| : 6.8919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.363416 | | 3 1 | 3 2 | 27 | | 0.896837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044230 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029019 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040261 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.044293 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.051318 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.044016 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032227 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034352 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028719 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= 0.302271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160991 4.380782 2 0.256352 6.975694 3 0.302271 8.225208 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 -7.636882153662776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4782 % Double Excitation Contribution (+/-): 0.0104 % / 1.5114 % ||T1||/||T2|| : 8.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.619433 | | 3 1 | 2 2 | 26 | | 0.642649 | | 3 1 | 3 2 | 27 | | 0.289176 | | 3 1 | 4 2 | 28 | | -0.285306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution (+/-): 0.0076 % / 2.0711 % ||T1||/||T2|| : 6.8634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.761594 | | 3 1 | 2 2 | 26 | | 0.515920 | | 3 1 | 4 2 | 28 | | -0.296918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038038 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036016 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042361 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050872 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041734 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030550 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034387 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9381 % Double Excitation Contribution (+/-): 0.0075 % / 2.0544 % ||T1||/||T2|| : 6.8919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.363416 | | 3 1 | 3 2 | 27 | | 0.896837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044230 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029019 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040261 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.044293 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.051318 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.044016 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032227 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034352 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028719 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= 0.256352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160990 4.380763 2 0.256351 6.975671 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.682801807817241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4782 % Double Excitation Contribution (+/-): 0.0104 % / 1.5114 % ||T1||/||T2|| : 8.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.619435 | | 3 1 | 2 2 | 26 | | 0.642647 | | 3 1 | 3 2 | 27 | | 0.289175 | | 3 1 | 4 2 | 28 | | -0.285306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9213 % Double Excitation Contribution (+/-): 0.0076 % / 2.0711 % ||T1||/||T2|| : 6.8634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.761592 | | 3 1 | 2 2 | 26 | | 0.515922 | | 3 1 | 4 2 | 28 | | -0.296918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038037 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036016 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042361 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050872 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041734 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030550 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034387 | | 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160989 4.380727 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.778164221798239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4782 % Double Excitation Contribution (+/-): 0.0104 % / 1.5114 % ||T1||/||T2|| : 8.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.619435 | | 3 1 | 2 2 | 26 | | 0.642647 | | 3 1 | 3 2 | 27 | | 0.289175 | | 3 1 | 4 2 | 28 | | -0.285306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024672 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.583440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3075667155 8.3693160669 2 0.5482528374 14.9187186027 3 0.5822121608 15.8427987981 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.631586275236512 @@ 4 2 -7.390900153383784 @@ 4 3 -7.356940830025866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3176 % Double Excitation Contribution : 8.6824 % ||T1||/||T2|| : 3.2431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.943571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092173 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.067710 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.084066 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.101807 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116407 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.094286 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073485 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076953 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191120 Printed all double excitations greater than 0.058932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.5563 % Double Excitation Contribution : 42.4437 % ||T1||/||T2|| : 1.1645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.484216 | | 4 1 | 3 2 | 14 | | 0.557857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.165677 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.165677 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.236787 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.158407 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.154734 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.158407 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.154734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8687 Printed all single excitations greater than 0.151732 Printed all double excitations greater than 0.130298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2685 % Double Excitation Contribution : 19.7315 % ||T1||/||T2|| : 2.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.815646 | | 4 1 | 3 2 | 14 | | 0.364762 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.106590 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.106590 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.116074 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.094506 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.094506 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.089987 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.094285 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.102805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.179185 Printed all double excitations greater than 0.088840 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= 0.582212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307567 8.369318 2 0.548254 14.918745 3 0.582213 15.842809 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 -7.356940467509597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3176 % Double Excitation Contribution : 8.6824 % ||T1||/||T2|| : 3.2431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.943571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092173 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.067710 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.084066 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.101807 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116407 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.094286 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073485 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076953 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191120 Printed all double excitations greater than 0.058932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.5569 % Double Excitation Contribution : 42.4431 % ||T1||/||T2|| : 1.1645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.484228 | | 4 1 | 3 2 | 14 | | 0.557852 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.165676 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.165676 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.236785 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.158405 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.154733 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.158405 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.154733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8687 Printed all single excitations greater than 0.151732 Printed all double excitations greater than 0.130297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2679 % Double Excitation Contribution : 19.7321 % ||T1||/||T2|| : 2.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.815639 | | 4 1 | 3 2 | 14 | | 0.364770 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.106593 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.106593 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.116077 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.094508 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.094508 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.089986 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.094285 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.102805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.179185 Printed all double excitations greater than 0.088842 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= 0.548254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307569 8.369374 2 0.548280 14.919458 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.390872968035741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3176 % Double Excitation Contribution : 8.6824 % ||T1||/||T2|| : 3.2431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.943572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092174 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.067710 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.084067 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.101808 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116407 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.094286 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073485 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076954 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191121 Printed all double excitations greater than 0.058932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.5569 % Double Excitation Contribution : 42.4431 % ||T1||/||T2|| : 1.1645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.484228 | | 4 1 | 3 2 | 14 | | 0.557852 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.165676 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.165676 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.236785 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.158405 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.154733 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.158405 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.154733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8687 Printed all single excitations greater than 0.151732 Printed all double excitations greater than 0.130297 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307584 8.369774 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.631569429797442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3265 % Double Excitation Contribution : 8.6735 % ||T1||/||T2|| : 3.2449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.943619 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092085 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.067661 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.083993 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.101744 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116342 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.094255 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073450 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076941 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191130 Printed all double excitations greater than 0.058902 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.586420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3074610134 8.3664397659 2 0.5644409403 15.3592192901 3 0.5861646718 15.9503520954 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.631691977356619 @@ 4 2 -7.374712050490549 @@ 4 3 -7.352988318955275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8361 % Double Excitation Contribution (+/-): 0.0071 % / 2.1568 % ||T1||/||T2|| : 6.7241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976026 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047011 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.034552 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.043048 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.051584 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059920 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048466 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037943 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039538 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030223 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9553 % Double Excitation Contribution (+/-): 0.0084 % / 2.0363 % ||T1||/||T2|| : 6.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.762934 | | 4 1 | 3 2 | 14 | | -0.602833 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035932 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032665 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.039323 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043463 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034423 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029993 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029394 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029366 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8156 % Double Excitation Contribution (+/-): 0.0079 % / 2.1765 % ||T1||/||T2|| : 6.6917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.613883 | | 4 1 | 3 2 | 14 | | 0.770821 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032945 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036304 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029563 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036097 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032924 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.038435 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.045753 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.037368 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029560 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= 0.586165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307461 8.366440 2 0.564441 15.359219 3 0.586165 15.950352 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 -7.352988324252641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8361 % Double Excitation Contribution (+/-): 0.0071 % / 2.1568 % ||T1||/||T2|| : 6.7241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976026 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047011 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.034552 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.043048 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.051584 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059920 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048466 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037943 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039538 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030223 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9553 % Double Excitation Contribution (+/-): 0.0084 % / 2.0363 % ||T1||/||T2|| : 6.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.762934 | | 4 1 | 3 2 | 14 | | -0.602833 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035932 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032665 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.039323 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043463 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034423 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029993 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029394 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029366 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8156 % Double Excitation Contribution (+/-): 0.0079 % / 2.1765 % ||T1||/||T2|| : 6.6917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.613883 | | 4 1 | 3 2 | 14 | | 0.770821 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032945 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036304 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029563 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036097 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032924 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.038435 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.045753 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.037368 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029560 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= 0.564441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307460 8.366424 2 0.564440 15.359207 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 -7.374712494664919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8361 % Double Excitation Contribution (+/-): 0.0071 % / 2.1568 % ||T1||/||T2|| : 6.7241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976026 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047011 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.034552 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.043048 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.051584 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059920 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048466 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037943 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039538 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030223 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9553 % Double Excitation Contribution (+/-): 0.0084 % / 2.0363 % ||T1||/||T2|| : 6.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.762934 | | 4 1 | 3 2 | 14 | | -0.602833 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035932 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032665 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.039323 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043463 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034423 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029993 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029394 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029366 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028599 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307471 8.366702 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.631682347448628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8384 % Double Excitation Contribution (+/-): 0.0071 % / 2.1545 % ||T1||/||T2|| : 6.7277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.976038 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046961 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.034524 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.043006 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.051549 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059885 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048451 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037926 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039531 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030225 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029405 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8633986983 Total MP2 energy: -7.9266736241 Total CC2 energy: -7.9267820693 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1493306 | 4.06349 | 32774.273 | 96.47 | | ^1A1 | 2 | 0.2408361 | 6.55348 | 52857.416 | 95.56 | | ^1A1 | 3 | 0.2559795 | 6.96556 | 56181.003 | 95.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1308845 | 3.56155 | 28725.820 | 99.49 | | ^3A1 | 2 | 0.2242735 | 6.10279 | 49222.349 | 99.23 | | ^3A1 | 3 | 0.2517913 | 6.85159 | 55261.812 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1893007 | 5.15113 | 41546.691 | 95.67 | | ^1B1 | 2 | 0.2694208 | 7.33131 | 59131.028 | 95.51 | | ^1B1 | 3 | 0.3184315 | 8.66496 | 69887.630 | 95.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1659141 | 4.51475 | 36413.925 | 99.47 | | ^3B1 | 2 | 0.2612260 | 7.10832 | 57332.472 | 98.90 | | ^3B1 | 3 | 0.3095267 | 8.42265 | 67933.248 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1893007 | 5.15113 | 41546.691 | 95.67 | | ^1B2 | 2 | 0.2694208 | 7.33131 | 59131.028 | 95.51 | | ^1B2 | 3 | 0.3184315 | 8.66496 | 69887.630 | 95.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1659141 | 4.51475 | 36413.925 | 99.47 | | ^3B2 | 2 | 0.2612260 | 7.10832 | 57332.472 | 98.90 | | ^3B2 | 3 | 0.3095267 | 8.42265 | 67933.248 | 99.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3147003 | 8.56343 | 69068.731 | 95.53 | | ^1A2 | 2 | 0.5729066 | 15.58958 | 125738.467 | 95.15 | | ^1A2 | 3 | 0.5961831 | 16.22297 | 130847.071 | 95.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3155786 | 8.58733 | 69261.501 | 99.08 | | ^3A2 | 2 | 0.5724611 | 15.57746 | 125640.682 | 99.19 | | ^3A2 | 3 | 0.5953048 | 16.19907 | 130654.299 | 99.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7774514912 2 ^1A1 -7.6859459580 3 ^1A1 -7.6708025818 1 ^3A1 -7.7958976019 2 ^3A1 -7.7025085412 3 ^3A1 -7.6749907260 1 ^1B1 -7.7374814138 2 ^1B1 -7.6573612808 3 ^1B1 -7.6083505919 1 ^3B1 -7.7608680179 2 ^3B1 -7.6655561034 3 ^3B1 -7.6172554124 1 ^1B2 -7.7374814138 2 ^1B2 -7.6573612808 3 ^1B2 -7.6083505919 1 ^3B2 -7.7608680179 2 ^3B2 -7.6655561034 3 ^3B2 -7.6172554124 1 ^1A2 -7.6120817704 2 ^1A2 -7.3538754537 3 ^1A2 -7.3305989415 1 ^3A2 -7.6112034457 2 ^3A2 -7.3543209974 3 ^3A2 -7.3314772745 Total SCF energy: -7.8633986983 Total RSTAR energy: -7.9267820693 Total CCSD energy: -7.9389105615 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1413755 | 3.84702 | 31028.334 | 91.98 | | ^1A1 | 2 | 0.2341340 | 6.37111 | 51386.474 | 91.46 | | ^1A1 | 3 | 0.2509705 | 6.82926 | 55081.668 | 92.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1281645 | 3.48753 | 28128.866 | 98.85 | | ^3A1 | 2 | 0.2199344 | 5.98472 | 48270.014 | 98.34 | | ^3A1 | 3 | 0.2472472 | 6.72794 | 54264.484 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1812266 | 4.93143 | 39774.646 | 91.26 | | ^1B1 | 2 | 0.2638545 | 7.17985 | 57909.367 | 91.84 | | ^1B1 | 3 | 0.3103710 | 8.44562 | 68118.555 | 91.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1611435 | 4.38494 | 35366.900 | 98.52 | | ^3B1 | 2 | 0.2565870 | 6.98209 | 56314.330 | 97.97 | | ^3B1 | 3 | 0.3024973 | 8.23137 | 66390.477 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1812266 | 4.93143 | 39774.646 | 91.26 | | ^1B2 | 2 | 0.2638545 | 7.17985 | 57909.367 | 91.84 | | ^1B2 | 3 | 0.3103710 | 8.44562 | 68118.555 | 91.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1611435 | 4.38494 | 35366.900 | 98.52 | | ^3B2 | 2 | 0.2565870 | 6.98209 | 56314.330 | 97.97 | | ^3B2 | 3 | 0.3024973 | 8.23137 | 66390.477 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3078570 | 8.37722 | 67566.803 | 91.52 | | ^1A2 | 2 | 0.5516353 | 15.01076 | 121069.961 | 65.40 | | ^1A2 | 3 | 0.5834399 | 15.87621 | 128050.263 | 83.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3076987 | 8.37291 | 67532.049 | 97.89 | | ^3A2 | 2 | 0.5646638 | 15.36528 | 123929.376 | 98.01 | | ^3A2 | 3 | 0.5864203 | 15.95731 | 128704.376 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7975350661 2 ^1A1 -7.7047765559 3 ^1A1 -7.6879400121 1 ^3A1 -7.8107460146 2 ^3A1 -7.7189761950 3 ^3A1 -7.6916633800 1 ^1B1 -7.7576839376 2 ^1B1 -7.6750560704 3 ^1B1 -7.6285395861 1 ^3B1 -7.7777671059 2 ^3B1 -7.6823235900 3 ^3B1 -7.6364132887 1 ^1B2 -7.7576839376 2 ^1B2 -7.6750560704 3 ^1B2 -7.6285395861 1 ^3B2 -7.7777671059 2 ^3B2 -7.6823235900 3 ^3B2 -7.6364132887 1 ^1A2 -7.6310535513 2 ^1A2 -7.3872752268 3 ^1A2 -7.3554706265 1 ^3A2 -7.6312119029 2 ^3A2 -7.3742467702 3 ^3A2 -7.3524902706 Total SCF energy: -7.8633986983 Total RSTAR energy: -7.9389105615 Total CC3 energy: -7.9391529908 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1409352 | 3.83504 | 30931.701 | 91.72 | | ^1A1 | 2 | 0.2338151 | 6.36243 | 51316.492 | 91.28 | | ^1A1 | 3 | 0.2506895 | 6.82161 | 55019.991 | 92.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1281346 | 3.48672 | 28122.301 | 98.81 | | ^3A1 | 2 | 0.2197597 | 5.97997 | 48231.675 | 98.30 | | ^3A1 | 3 | 0.2470152 | 6.72162 | 54213.560 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1808612 | 4.92148 | 39694.437 | 91.03 | | ^1B1 | 2 | 0.2635672 | 7.17203 | 57846.303 | 91.64 | | ^1B1 | 3 | 0.3100853 | 8.43785 | 68055.865 | 91.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1609888 | 4.38073 | 35332.950 | 98.48 | | ^3B1 | 2 | 0.2563512 | 6.97567 | 56262.581 | 97.92 | | ^3B1 | 3 | 0.3022708 | 8.22521 | 66340.780 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1808612 | 4.92148 | 39694.437 | 91.03 | | ^1B2 | 2 | 0.2635672 | 7.17203 | 57846.303 | 91.64 | | ^1B2 | 3 | 0.3100853 | 8.43785 | 68055.865 | 91.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1609888 | 4.38073 | 35332.950 | 98.48 | | ^3B2 | 2 | 0.2563512 | 6.97567 | 56262.581 | 97.92 | | ^3B2 | 3 | 0.3022708 | 8.22521 | 66340.780 | 97.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3075836 | 8.36977 | 67506.788 | 91.33 | | ^1A2 | 2 | 0.5482800 | 14.91946 | 120333.555 | 57.56 | | ^1A2 | 3 | 0.5822125 | 15.84281 | 127780.878 | 80.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3074706 | 8.36670 | 67482.005 | 97.84 | | ^3A2 | 2 | 0.5644405 | 15.35921 | 123880.369 | 97.96 | | ^3A2 | 3 | 0.5861647 | 15.95035 | 128648.273 | 97.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7982177890 2 ^1A1 -7.7053378485 3 ^1A1 -7.6884634634 1 ^3A1 -7.8110183560 2 ^3A1 -7.7193933091 3 ^3A1 -7.6921378353 1 ^1B1 -7.7582918273 2 ^1B1 -7.6755858381 3 ^1B1 -7.6290676491 1 ^3B1 -7.7781642218 2 ^3B1 -7.6828018078 3 ^3B1 -7.6368821537 1 ^1B2 -7.7582918273 2 ^1B2 -7.6755858381 3 ^1B2 -7.6290676491 1 ^3B2 -7.7781642218 2 ^3B2 -7.6828018078 3 ^3B2 -7.6368821537 1 ^1A2 -7.6315694298 2 ^1A2 -7.3908729680 3 ^1A2 -7.3569404675 1 ^3A2 -7.6316823474 2 ^3A2 -7.3747124947 3 ^3A2 -7.3529883243 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2118.276 539.830 Date and time (Linux) : Sat Jan 18 07:31:00 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 35 minutes 21 seconds Total wall time used in DALTON: 9 minutes 1 second Date and time (Linux) : Sat Jan 18 07:31:00 2020 Host name : nazare094.cluster