************************************************************************ *************** 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 1.500 ******************************************************************* *********** 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 -0.18840597 Isotope 1 1 : 0.00000000 0.00000000 1.31159403 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 -0.1884059732 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3115940268 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 : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.555237 0.000000 1.000000 0.000000 IC 0.555237 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 910204.79 MHz ( 30.361164 cm-1) @ Nuclear repulsion energy : 2.000000000000 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 0.74637611 1.89709871 6.32804016 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 1.33 seconds Total CPU time used in HERMIT: 1.49 seconds Total wall time used in HERMIT: 0.38 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 -2.557602 -0.520909 -0.156203 -0.069286 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 0.80 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -7.68521570793 1.21D+00 -7.69D+00 2 0 0 0 Virial theorem: -V/T = 1.861617 @ MULPOP Li 0.57; H -0.57; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.73163145359 2.09D-01 -4.64D-02 2 0 0 0 Virial theorem: -V/T = 1.898703 @ MULPOP Li 0.22; H -0.22; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.73770951663 6.51D-02 -6.08D-03 2 0 0 0 Virial theorem: -V/T = 1.902869 @ MULPOP Li 0.22; H -0.22; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.73924440832 2.43D-02 -1.53D-03 2 0 0 0 Virial theorem: -V/T = 1.904220 @ MULPOP Li 0.25; H -0.25; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.73961324312 5.25D-03 -3.69D-04 2 0 0 0 Virial theorem: -V/T = 1.904723 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 6 -7.73963504539 7.35D-04 -2.18D-05 2 0 0 0 Virial theorem: -V/T = 1.904783 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 7 -7.73963541306 8.44D-05 -3.68D-07 2 0 0 0 Virial theorem: -V/T = 1.904802 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 8 -7.73963541532 1.12D-05 -2.26D-09 2 0 0 0 Virial theorem: -V/T = 1.904802 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 9 -7.73963541535 1.63D-06 -3.53D-11 2 0 0 0 Virial theorem: -V/T = 1.904802 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 10 -7.73963541535 3.96D-07 -8.92D-13 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.739635415354 3.96D-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 -2.48342957 -0.31145200 0.00120642 0.04898936 0.05877679 0.14716197 0.17212800 0.18201422 0.18789971 0.35718648 0.39168753 0.44574812 0.46307227 0.46948630 0.50967759 0.69008312 0.80638833 0.93327580 1.00310071 1.02122769 1.15147943 1.23114035 2 B1 0.03157955 0.10395225 0.17860416 0.27788525 0.45489252 0.49639914 0.50550228 0.63244866 0.98145207 1.19720370 1.25502210 1.26123470 1.29710602 1.35928067 1.75830852 2.00012578 2.81679719 3.63770756 4.35276028 5.42500250 3 B2 0.03157955 0.10395225 0.17860416 0.27788525 0.45489252 0.49639914 0.50550228 0.63244866 0.98145207 1.19720370 1.25502210 1.26123470 1.29710602 1.35928067 1.75830852 2.00012578 2.81679719 3.63770756 4.35276028 5.42500250 4 A2 0.17212800 0.46307227 0.50967759 1.00310071 1.23114035 1.25512496 1.33114059 1.97827942 3.12014697 6.35690994 8.90130983 E(LUMO) : 0.00120642 au (symmetry 1) - E(HOMO) : -0.31145200 au (symmetry 1) ------------------------------------------ gap : 0.31265842 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.239 0.326 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.739635415354 @ Nuclear repulsion: 2.000000000000 @ Electronic energy: -9.739635415354 @ Final gradient norm: 0.000000395681 Date and time (Linux) : Sat Jan 18 07:22:01 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 0.9900 0.0092 0.0050 -0.0134 0.0423 0.0025 -0.0000 2 Li :s 0.0034 0.3979 0.0539 0.0247 -0.0190 -0.0796 -0.0000 3 Li :s 0.0225 -0.0143 12.6212 -14.3566 38.7734 -41.6354 -0.0000 4 Li :s 0.0291 0.3826 -20.4667 34.8873 -60.8725 76.8569 0.0000 5 Li :s -0.0009 0.0103 2.7216 -3.9663 5.6102 -4.8814 -0.0000 6 Li :pz 0.0082 0.1667 -0.0514 0.0278 0.0562 -0.0082 -0.0000 7 Li :pz -0.0041 0.0725 -0.0860 2.5635 0.8946 6.2449 0.0000 8 Li :pz -0.0005 0.0516 0.2142 1.4836 1.9138 0.9373 -0.0000 9 Li :pz 0.0000 0.0019 -0.5626 -1.3687 -1.0583 -0.6194 -0.0000 10 Li :dxx -0.0027 -0.0042 -0.0151 -0.0344 -0.0406 -0.0258 -0.4126 11 Li :dyy -0.0027 -0.0042 -0.0151 -0.0344 -0.0406 -0.0258 0.4126 12 Li :dzz 0.0011 0.0088 -0.0661 0.1133 -0.2024 0.4990 0.0000 13 Li :dxx -0.0104 -0.0011 0.2412 -0.4194 0.4382 -2.5035 1.8477 14 Li :dyy -0.0104 -0.0011 0.2412 -0.4194 0.4382 -2.5035 -1.8477 15 Li :dzz -0.0057 0.0063 0.3165 -0.4464 1.0292 -1.8495 -0.0000 16 Li :dxx -0.0043 -0.0308 2.2624 -3.8899 6.7934 -8.8772 -0.9122 17 Li :dyy -0.0043 -0.0308 2.2624 -3.8899 6.7934 -8.8772 0.9122 18 Li :dzz -0.0052 -0.0280 2.4555 -3.5206 7.1466 -10.4276 -0.0000 19 Li :fxxz 0.0000 0.0070 0.0305 -0.0854 0.0534 -0.4514 -0.0144 20 Li :fyyz 0.0000 0.0070 0.0305 -0.0854 0.0534 -0.4514 0.0144 21 Li :fzzz 0.0005 0.0098 0.0160 -0.0694 0.0269 -0.2676 -0.0000 22 Li :fxxz 0.0000 0.0047 0.0484 -0.1706 0.0633 -0.9633 0.0412 23 Li :fyyz 0.0000 0.0047 0.0484 -0.1706 0.0633 -0.9633 -0.0412 24 Li :fzzz -0.0002 0.0044 0.0821 -0.1109 0.1671 -1.0414 -0.0000 25 Li :g500 0.0004 -0.0001 -0.0073 -0.0010 -0.0113 0.0573 -0.1405 26 Li :g500 0.0009 -0.0002 -0.0145 -0.0019 -0.0225 0.1147 -0.0000 27 Li :g500 0.0003 -0.0007 -0.0184 0.0173 -0.0594 0.1046 -0.1409 28 Li :g500 0.0004 -0.0001 -0.0073 -0.0010 -0.0113 0.0573 0.1405 29 Li :g500 0.0003 -0.0007 -0.0184 0.0173 -0.0594 0.1046 0.1409 30 Li :g500 -0.0002 -0.0001 -0.0096 0.0225 -0.0418 0.0557 0.0000 31 H :s 0.1776 0.9109 -0.1347 0.1341 0.1582 -0.1478 0.0000 32 H :s -0.0372 -0.0291 0.0588 -0.0183 0.1045 -0.3590 -0.0000 33 H :s -0.0833 -0.1403 0.2200 -1.5183 -0.0400 -6.0816 -0.0000 34 H :s -0.0434 -0.0494 -2.0080 -3.6483 -6.3688 9.5638 0.0000 35 H :pz -0.0150 -0.0045 0.0121 -0.0413 0.0067 -0.1514 -0.0000 36 H :pz 0.0313 -0.0012 -0.0441 0.1609 -0.0368 0.6233 0.0000 37 H :pz 0.0008 -0.0189 -0.0714 0.1986 -0.1322 0.9388 0.0000 41 H :dxx -0.0019 -0.0004 0.0093 0.0060 0.0214 -0.0345 0.0015 42 H :dyy -0.0019 -0.0004 0.0093 0.0060 0.0214 -0.0345 -0.0015 43 H :dzz -0.0040 0.0021 0.0100 -0.0089 0.0217 -0.0669 -0.0000 44 H :fxxz -0.0033 -0.0014 0.0038 -0.0145 0.0022 -0.0521 0.0002 45 H :fyyz -0.0033 -0.0014 0.0038 -0.0145 0.0022 -0.0521 -0.0002 46 H :fzzz -0.0037 -0.0016 0.0041 -0.0145 0.0025 -0.0535 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0779 -0.0305 -0.0254 -0.1433 -0.0484 2 Li :s 0.2805 -0.0921 -0.2161 -0.3886 0.0757 3 Li :s 45.4506 -49.4015 83.8839 2.5015 -31.2570 4 Li :s -85.0130 48.8326-131.6201 -42.7980 48.3962 5 Li :s 5.7632 -2.3433 5.4391 2.7132 -2.5776 6 Li :pz -0.0305 0.1012 -0.0143 -0.0649 -0.0471 7 Li :pz -0.1979 -4.3836 -14.1176 -1.0893 -8.5017 8 Li :pz -0.7699 -5.5360 2.4569 -4.0955 -0.4829 9 Li :pz 0.1136 1.3895 -0.1293 0.6140 0.2461 10 Li :dxx 0.0780 0.0668 0.6099 -0.0863 -0.2845 11 Li :dyy 0.0780 0.0668 0.6099 -0.0863 -0.2845 12 Li :dzz -0.0258 0.5590 -2.6179 2.2364 -0.4706 13 Li :dxx -0.6026 -0.6608 4.5162 -0.9589 4.3216 14 Li :dyy -0.6026 -0.6608 4.5162 -0.9589 4.3216 15 Li :dzz 0.5231 -2.5402 10.0124 -8.7455 0.7677 16 Li :dxx 10.0373 -5.9617 17.4073 4.5650 -6.1251 17 Li :dyy 10.0373 -5.9617 17.4073 4.5650 -6.1251 18 Li :dzz 8.6937 -7.9467 20.0869 3.2286 -4.3860 19 Li :fxxz -0.0608 -0.1002 1.2280 -0.2143 0.5325 20 Li :fyyz -0.0608 -0.1002 1.2280 -0.2143 0.5325 21 Li :fzzz 0.0051 0.0114 0.6257 0.0391 0.2567 22 Li :fxxz -0.2593 -0.2299 3.0770 -1.2856 1.3243 23 Li :fyyz -0.2593 -0.2299 3.0770 -1.2856 1.3243 24 Li :fzzz -0.2947 -0.5908 3.4380 -1.3969 1.4226 25 Li :g500 0.0464 0.0230 0.0298 -0.0279 -0.1861 26 Li :g500 0.0928 0.0460 0.0597 -0.0558 -0.3721 27 Li :g500 0.0135 0.1562 -0.4886 0.5872 -0.1714 28 Li :g500 0.0464 0.0230 0.0298 -0.0279 -0.1861 29 Li :g500 0.0135 0.1562 -0.4886 0.5872 -0.1714 30 Li :g500 -0.0255 0.1212 -0.5502 0.6434 -0.0114 31 H :s 0.0403 0.2278 -0.2208 -0.2807 -0.3351 32 H :s -0.0378 -0.2778 0.7007 0.2710 0.3573 33 H :s -1.2808 0.0267 19.4021 -7.6874 8.5435 34 H :s 7.0903 27.2138 -48.4039 39.2229 -11.6706 35 H :pz -0.0011 0.0180 0.2702 0.0977 0.1614 36 H :pz 0.0121 -0.0640 -1.1708 -0.3053 -0.6568 37 H :pz 0.0117 0.1811 -2.6915 0.3994 -0.9298 41 H :dxx -0.0014 -0.0569 0.0487 0.0672 0.0259 42 H :dyy -0.0014 -0.0569 0.0487 0.0672 0.0259 43 H :dzz 0.0107 -0.0361 0.1238 0.0820 0.0374 44 H :fxxz -0.0000 0.0087 0.0898 0.0384 0.0547 45 H :fyyz -0.0000 0.0087 0.0898 0.0384 0.0547 46 H :fzzz -0.0007 0.0071 0.0938 0.0361 0.0580 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0195 -0.0690 -0.0217 0.1127 -0.0220 -0.0000 0.0334 2 Li :px -0.3734 -0.8443 -0.8766 -1.5221 1.1974 -0.0000 -0.7893 3 Li :px -0.6002 -2.2692 -0.4034 -3.0749 0.2195 0.0000 0.0978 4 Li :px 1.2850 1.3304 0.1375 1.0138 -0.0449 0.0000 -0.0347 5 Li :dxz -0.2260 -0.2001 -1.0562 -0.7689 1.9218 -0.0000 -1.2279 6 Li :dxz 0.4856 -0.1770 3.9158 0.3865 -7.8667 0.0000 4.5781 7 Li :dxz -0.1855 0.2894 -1.8079 -0.0119 1.5793 -0.0000 -0.9385 8 Li :fxxx 0.0247 0.0415 0.0546 0.1197 0.0029 0.0831 0.1664 9 Li :fxyy 0.0247 0.0415 0.0546 0.1197 0.0029 -0.2492 0.1664 10 Li :fxzz -0.0466 -0.1009 -0.0878 -0.2871 -0.0434 -0.0000 -0.2810 11 Li :fxxx 0.0772 0.1766 0.0740 0.4901 -0.2666 -0.2637 -0.1445 12 Li :fxyy 0.0772 0.1766 0.0740 0.4901 -0.2666 0.7911 -0.1445 13 Li :fxzz 0.0784 0.1676 0.1582 0.5093 0.4123 0.0000 0.7511 14 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 0.0071 -0.3004 15 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 -0.0214 -0.3004 16 Li :g500 -0.0610 -0.0330 -0.3360 -0.1641 0.6747 -0.0000 -0.3624 17 H :px 0.0088 0.0127 -0.0075 0.0304 -0.3164 0.0000 -0.3665 18 H :px -0.0295 -0.0585 0.0169 -0.0938 1.1859 -0.0000 1.4134 19 H :px 0.3281 0.6503 0.4774 1.8101 -1.2302 0.0000 -0.0327 21 H :dxz -0.0140 -0.0308 -0.0130 -0.0846 -0.0015 -0.0000 -0.0369 22 H :fxxx 0.0030 0.0054 -0.0029 0.0102 -0.1146 -0.0014 -0.1370 23 H :fxyy 0.0030 0.0054 -0.0029 0.0102 -0.1146 0.0043 -0.1370 24 H :fxzz 0.0032 0.0054 -0.0023 0.0108 -0.1187 0.0000 -0.1358 Orbital 8 9 10 1 Li :px 0.3050 0.0435 -0.1717 2 Li :px 7.4190 -4.5666 9.0625 3 Li :px 2.8001 -0.2804 0.8119 4 Li :px -0.7103 0.0474 -0.1717 5 Li :dxz 1.9940 -4.2621 2.4400 6 Li :dxz -1.8839 12.7369 -0.9030 7 Li :dxz 0.1518 -1.5130 -0.0004 8 Li :fxxx -0.3087 0.2377 -0.6198 9 Li :fxyy -0.3087 0.2377 -0.6198 10 Li :fxzz 0.6975 -0.2421 1.0555 11 Li :fxxx -1.1329 0.4197 -0.8119 12 Li :fxyy -1.1329 0.4197 -0.8119 13 Li :fxzz -1.2067 0.3449 -1.0543 14 Li :g500 0.2078 -1.2200 -0.1100 15 Li :g500 0.2078 -1.2200 -0.1100 16 Li :g500 0.4607 -1.4048 0.7177 17 H :px -0.0409 0.1885 0.6254 18 H :px 0.1837 -0.7755 -2.3782 19 H :px -4.3124 2.9284 -4.7943 20 H :dxz -0.0201 -0.0007 0.0010 21 H :dxz 0.1819 -0.0237 0.1146 22 H :fxxx -0.0167 0.0692 0.2296 23 H :fxyy -0.0167 0.0692 0.2296 24 H :fxzz -0.0179 0.0704 0.2236 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0195 -0.0690 -0.0217 0.1127 -0.0220 -0.0000 0.0334 2 Li :py -0.3734 -0.8443 -0.8766 -1.5221 1.1974 -0.0000 -0.7893 3 Li :py -0.6002 -2.2692 -0.4034 -3.0749 0.2195 0.0000 0.0978 4 Li :py 1.2850 1.3304 0.1375 1.0138 -0.0449 0.0000 -0.0347 5 Li :dyz -0.2260 -0.2001 -1.0562 -0.7689 1.9218 0.0000 -1.2279 6 Li :dyz 0.4856 -0.1770 3.9158 0.3865 -7.8667 0.0000 4.5781 7 Li :dyz -0.1855 0.2894 -1.8079 -0.0119 1.5793 -0.0000 -0.9385 8 Li :fxxy 0.0247 0.0415 0.0546 0.1197 0.0029 -0.2492 0.1664 9 Li :fyyy 0.0247 0.0415 0.0546 0.1197 0.0029 0.0831 0.1664 10 Li :fyzz -0.0466 -0.1009 -0.0878 -0.2871 -0.0434 0.0000 -0.2810 11 Li :fxxy 0.0772 0.1766 0.0740 0.4901 -0.2666 0.7911 -0.1445 12 Li :fyyy 0.0772 0.1766 0.0740 0.4901 -0.2666 -0.2637 -0.1445 13 Li :fyzz 0.0784 0.1676 0.1582 0.5093 0.4123 0.0000 0.7511 14 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 -0.0214 -0.3004 15 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 0.0071 -0.3004 16 Li :g500 -0.0610 -0.0330 -0.3360 -0.1641 0.6747 0.0000 -0.3624 17 H :py 0.0088 0.0127 -0.0075 0.0304 -0.3164 -0.0000 -0.3665 18 H :py -0.0295 -0.0585 0.0169 -0.0938 1.1859 0.0000 1.4134 19 H :py 0.3281 0.6503 0.4774 1.8101 -1.2302 -0.0000 -0.0327 21 H :dyz -0.0140 -0.0308 -0.0130 -0.0846 -0.0015 -0.0000 -0.0369 22 H :fxxy 0.0030 0.0054 -0.0029 0.0102 -0.1146 0.0043 -0.1370 23 H :fyyy 0.0030 0.0054 -0.0029 0.0102 -0.1146 -0.0014 -0.1370 24 H :fyzz 0.0032 0.0054 -0.0023 0.0108 -0.1187 -0.0000 -0.1358 Orbital 8 9 10 1 Li :py 0.3050 0.0435 -0.1717 2 Li :py 7.4190 -4.5666 9.0625 3 Li :py 2.8001 -0.2804 0.8119 4 Li :py -0.7103 0.0474 -0.1717 5 Li :dyz 1.9940 -4.2621 2.4400 6 Li :dyz -1.8839 12.7369 -0.9030 7 Li :dyz 0.1518 -1.5130 -0.0004 8 Li :fxxy -0.3087 0.2377 -0.6198 9 Li :fyyy -0.3087 0.2377 -0.6198 10 Li :fyzz 0.6975 -0.2421 1.0555 11 Li :fxxy -1.1329 0.4197 -0.8119 12 Li :fyyy -1.1329 0.4197 -0.8119 13 Li :fyzz -1.2067 0.3449 -1.0543 14 Li :g500 0.2078 -1.2200 -0.1100 15 Li :g500 0.2078 -1.2200 -0.1100 16 Li :g500 0.4607 -1.4048 0.7177 17 H :py -0.0409 0.1885 0.6254 18 H :py 0.1837 -0.7755 -2.3782 19 H :py -4.3124 2.9284 -4.7943 20 H :dyz -0.0201 -0.0007 0.0010 21 H :dyz 0.1819 -0.0237 0.1146 22 H :fxxy -0.0167 0.0692 0.2296 23 H :fyyy -0.0167 0.0692 0.2296 24 H :fyzz -0.0179 0.0704 0.2236 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8252 -1.6040 -0.9815 3.0646 0.1296 0.0000 0.3668 2 Li :dxy 3.6955 7.5644 4.3378 -11.4974 0.2084 0.0000 -0.6729 3 Li :dxy -1.8243 -1.5939 -0.8587 1.4367 -0.0169 0.0000 0.0788 4 Li :fxyz -0.0287 0.2396 -0.4462 -0.1774 0.1712 0.0000 1.7438 5 Li :fxyz 0.0825 -0.7009 1.1380 0.0940 -0.0070 -0.0000 -1.0706 6 Li :g500 -0.2810 -0.5775 -0.3128 1.0774 -0.1426 0.2887 0.0534 7 Li :g500 -0.2810 -0.5775 -0.3128 1.0774 -0.1426 -0.2887 0.0534 8 Li :g500 -0.2819 -0.5445 -0.3767 1.0653 0.6754 -0.0000 0.0916 9 H :dxy -0.0008 0.0074 -0.0122 -0.0017 0.0368 0.0000 0.0341 10 H :dxy 0.0029 -0.0531 0.0948 0.0344 -0.2634 0.0000 -0.2369 11 H :fxyz 0.0003 0.0038 -0.0062 -0.0075 -0.0043 -0.0000 0.0123 Orbital 8 9 10 1 Li :dxy -0.7944 -0.8939 0.0531 2 Li :dxy 9.9685 -0.7374 1.9157 3 Li :dxy -0.9615 0.0543 -0.1784 4 Li :fxyz 0.0144 -1.1491 0.1297 5 Li :fxyz -0.0049 0.4620 -0.0950 6 Li :g500 -1.1023 0.1503 -0.2141 7 Li :g500 -1.1023 0.1503 -0.2141 8 Li :g500 -1.1029 -0.1876 -0.2654 9 H :dxy 0.0052 -0.1643 -0.0982 10 H :dxy -0.0553 1.8244 -0.1062 11 H :fxyz 0.0161 -0.0187 1.0455 Total CPU time used in SIRIUS : 1.30 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Sat Jan 18 07:22:01 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 : -7.8055368720918645 Iter. 1: Coupled cluster CC2 energy : -7.8055329423585755 Iter. 2: Coupled cluster CC2 energy : -7.8056696174365179 Iter. 3: Coupled cluster CC2 energy : -7.8056740603769450 Iter. 4: Coupled cluster CC2 energy : -7.8056703068756335 Iter. 5: Coupled cluster CC2 energy : -7.8056711027566754 Iter. 6: Coupled cluster CC2 energy : -7.8056712349246578 Iter. 7: Coupled cluster CC2 energy : -7.8056711609284184 Iter. 8: Coupled cluster CC2 energy : -7.8056711684408615 CC2 energy converged to within 0.10D-07 is -7.805671168441 Final 2-norm of the CC vector function: 8.64175869D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7396354154 Total MP2 energy: -7.8055368721 Total CC2 energy: -7.8056711684 +--------------------------------------------+ ! 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 0.1323754371 3.6021188795 2 0.2316921295 6.3046635535 3 0.2437842093 6.6337057847 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.673295731317309 @@ 1 2 -7.573979038967372 @@ 1 3 -7.561886959098880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6307 % Double Excitation Contribution : 3.3693 % ||T1||/||T2|| : 5.3554 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 | | 0.791900 | | 1 1 | 3 2 | 47 | | -0.519499 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.055593 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.041263 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.071827 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.060662 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.054426 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.046123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196602 Printed all double excitations greater than 0.036711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3308 % Double Excitation Contribution : 4.6692 % ||T1||/||T2|| : 4.5185 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 | | -0.258552 | | 1 1 | 2 2 | 46 | | 0.839596 | | 1 1 | 3 2 | 47 | | -0.305771 | | 1 1 | 6 2 | 50 | | 0.228582 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.085959 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.062380 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.084102 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.075721 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.064044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195275 Printed all double excitations greater than 0.043217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7889 % Double Excitation Contribution : 4.2111 % ||T1||/||T2|| : 4.7693 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 | | 0.510169 | | 1 1 | 2 2 | 46 | | 0.420919 | | 1 1 | 3 2 | 47 | | 0.657130 | | 1 1 | 7 2 | 51 | | 0.254330 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.053255 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.056447 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.046196 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066727 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.046661 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.058833 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.059522 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.043542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.041042 -------------------------- 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 0.1126835697 3.0662759082 2 0.2145433933 5.8380227048 3 0.2396438268 6.5210402458 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.692987598779162 @@ 1 2 -7.591127775139206 @@ 1 3 -7.566027341595340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5056 % Double Excitation Contribution (+/-): 0.0124 % / 0.4820 % ||T1||/||T2|| : 14.1874 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 | | 0.752462 | | 1 1 | 3 2 | 47 | | -0.530663 | | 1 1 | 7 2 | 51 | | -0.262896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016815 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.026317 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.019579 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.014983 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.021357 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.015867 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.014516 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.015269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2073 % Double Excitation Contribution (+/-): 0.0068 % / 0.7859 % ||T1||/||T2|| : 11.1870 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 | | 0.825406 | | 1 1 | 4 2 | 48 | | -0.329722 | | 1 1 | 6 2 | 50 | | 0.229807 | | 1 1 | 7 2 | 51 | | 0.265272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.036391 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.018275 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.024463 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.028052 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.028242 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030010 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.017839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8032 % Double Excitation Contribution (+/-): 0.0093 % / 1.1875 % ||T1||/||T2|| : 9.0859 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 | | 0.620544 | | 1 1 | 3 2 | 47 | | 0.693380 | | 1 1 | 6 2 | 50 | | -0.214235 | | 1 1 | 7 2 | 51 | | 0.238588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023213 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.049041 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033547 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036305 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.026404 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.025402 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.031091 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.023732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021880 ******************************************************************************* -------------------------- 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 0.1765865898 4.8051655418 2 0.2578825669 7.0173416101 3 0.3088592959 8.4044889675 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.629084578624417 @@ 2 2 -7.547788601500875 @@ 2 3 -7.496811872541189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6445 % Double Excitation Contribution : 4.3555 % ||T1||/||T2|| : 4.6861 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 | | 0.710352 | | 2 1 | 2 2 | 26 | | -0.614251 | | 2 1 | 4 2 | 28 | | 0.208766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060505 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.046353 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.044205 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.065703 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055254 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.048306 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049146 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.050048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3562 % Double Excitation Contribution : 4.6438 % ||T1||/||T2|| : 4.5314 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 | | 0.659571 | | 2 1 | 2 2 | 26 | | 0.653249 | | 2 1 | 4 2 | 28 | | -0.292277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063037 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.061019 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.070570 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060847 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.054237 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047234 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.052534 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.050974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.043099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6221 % Double Excitation Contribution : 4.3779 % ||T1||/||T2|| : 4.6736 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 | | 0.953365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.062754 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.064079 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.046096 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.082711 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083021 | | 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | -0.043146 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.068824 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.046136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041847 ******************************************************************************* -------------------------- 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 0.1505135044 4.0956807960 2 0.2496206176 6.7925225336 3 0.3005137583 8.1773953381 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.655157664079668 @@ 2 2 -7.556050550791880 @@ 2 3 -7.505157410117977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4882 % Double Excitation Contribution (+/-): 0.0094 % / 0.5024 % ||T1||/||T2|| : 13.9428 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 | | -0.593383 | | 2 1 | 2 2 | 26 | | 0.660137 | | 2 1 | 3 2 | 27 | | 0.273186 | | 2 1 | 4 2 | 28 | | -0.324761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016703 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015539 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020949 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.019339 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018037 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.017394 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.015814 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.015410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8474 % Double Excitation Contribution (+/-): 0.0082 % / 1.1444 % ||T1||/||T2|| : 9.2607 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 | | 0.790400 | | 2 1 | 2 2 | 26 | | 0.479622 | | 2 1 | 4 2 | 28 | | -0.307049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.034706 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.030006 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.027116 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040103 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037622 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0880 % Double Excitation Contribution (+/-): 0.0082 % / 0.9038 % ||T1||/||T2|| : 10.4233 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 | | -0.363627 | | 2 1 | 3 2 | 27 | | 0.905206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019895 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031818 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.023963 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.024036 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.034020 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029921 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.030990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019100 ******************************************************************************* -------------------------- 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 0.1765865898 4.8051655418 2 0.2578825669 7.0173416101 3 0.3088592959 8.4044889675 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.629084578624403 @@ 3 2 -7.547788601500858 @@ 3 3 -7.496811872541160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6445 % Double Excitation Contribution : 4.3555 % ||T1||/||T2|| : 4.6861 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 | | 0.710352 | | 3 1 | 2 2 | 26 | | -0.614251 | | 3 1 | 4 2 | 28 | | 0.208766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060505 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.046353 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.044205 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.065703 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055254 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.048306 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049146 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.050048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3562 % Double Excitation Contribution : 4.6438 % ||T1||/||T2|| : 4.5314 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 | | 0.659571 | | 3 1 | 2 2 | 26 | | 0.653249 | | 3 1 | 4 2 | 28 | | -0.292277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063037 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.061019 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.070570 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060847 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.054237 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047234 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.052534 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.050974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.043099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6221 % Double Excitation Contribution : 4.3779 % ||T1||/||T2|| : 4.6736 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 | | 0.953365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.062754 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.064079 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.046096 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.082711 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083021 | | 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | -0.043146 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.068824 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.046136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041847 ******************************************************************************* -------------------------- 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 0.1505135044 4.0956807960 2 0.2496206176 6.7925225336 3 0.3005137583 8.1773953381 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.655157664079665 @@ 3 2 -7.556050550791874 @@ 3 3 -7.505157410117964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4882 % Double Excitation Contribution (+/-): 0.0094 % / 0.5024 % ||T1||/||T2|| : 13.9428 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 | | -0.593383 | | 3 1 | 2 2 | 26 | | 0.660137 | | 3 1 | 3 2 | 27 | | 0.273186 | | 3 1 | 4 2 | 28 | | -0.324761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016703 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015539 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020949 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.019339 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018037 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.017394 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.015814 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.015410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8474 % Double Excitation Contribution (+/-): 0.0082 % / 1.1444 % ||T1||/||T2|| : 9.2607 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 | | 0.790400 | | 3 1 | 2 2 | 26 | | 0.479622 | | 3 1 | 4 2 | 28 | | -0.307049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.034706 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.030006 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.027116 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040103 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037622 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0880 % Double Excitation Contribution (+/-): 0.0082 % / 0.9038 % ||T1||/||T2|| : 10.4233 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 | | -0.363627 | | 3 1 | 3 2 | 27 | | 0.905206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019895 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031818 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.023963 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.024036 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.034020 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029921 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.030990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019100 ******************************************************************************* -------------------------- 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 0.3041621539 8.2766732329 2 0.5605733112 15.2539757497 3 0.5845897169 15.9074953914 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.501509014503171 @@ 4 2 -7.245097857212794 @@ 4 3 -7.221081451553101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3560 % Double Excitation Contribution : 4.6440 % ||T1||/||T2|| : 4.5314 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 | | 0.964711 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.076295 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.062036 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.056064 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.089254 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.073800 | | 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | -0.044883 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.066212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.043100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9963 % Double Excitation Contribution : 5.0037 % ||T1||/||T2|| : 4.3572 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 | | 0.823970 | | 4 1 | 3 2 | 14 | | 0.489994 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.048279 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.058190 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.046514 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.064398 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056984 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.049182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194932 Printed all double excitations greater than 0.044738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5137 % Double Excitation Contribution : 4.4863 % ||T1||/||T2|| : 4.6141 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 | | -0.509985 | | 4 1 | 3 2 | 14 | | 0.829335 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.048236 | | 4 1 1 1 | 2 11 1 2 | 2 55 | 3494 | 0.043074 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.062197 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.060431 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.053201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.042362 ******************************************************************************* -------------------------- 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 0.3051155736 8.3026171023 2 0.5603141118 15.2469225736 3 0.5837835766 15.8855591987 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.500555594819166 @@ 4 2 -7.245357056672414 @@ 4 3 -7.221887591828327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0563 % Double Excitation Contribution (+/-): 0.0079 % / 0.9357 % ||T1||/||T2|| : 10.2455 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 | | 0.982145 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033705 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.028961 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.025361 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.039382 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.036703 | | 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | 0.019928 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.032868 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.020255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.0087 % / 0.8316 % ||T1||/||T2|| : 10.8634 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 | | 0.792327 | | 4 1 | 3 2 | 14 | | 0.573947 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.025047 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.020415 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.018757 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.029622 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025111 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.022834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1698 % Double Excitation Contribution (+/-): 0.0083 % / 0.8219 % ||T1||/||T2|| : 10.9294 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 | | -0.586546 | | 4 1 | 3 2 | 14 | | 0.800307 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.020116 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.024127 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.020603 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.018759 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.023292 | | 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | -0.019028 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.026506 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.024975 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.024394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018223 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 : -7.8056711684408615 Iter. 1: Coupled cluster CCSD energy : -7.8147420647829664 Iter. 2: Coupled cluster CCSD energy : -7.8183508231953658 Iter. 3: Coupled cluster CCSD energy : -7.8183397396036423 Iter. 4: Coupled cluster CCSD energy : -7.8183172250601443 Iter. 5: Coupled cluster CCSD energy : -7.8183517912949894 Iter. 6: Coupled cluster CCSD energy : -7.8183598292826737 Iter. 7: Coupled cluster CCSD energy : -7.8183575847229090 Iter. 8: Coupled cluster CCSD energy : -7.8183579810488366 Iter. 9: Coupled cluster CCSD energy : -7.8183580306098737 Iter. 10: Coupled cluster CCSD energy : -7.8183579948956048 Iter. 11: Coupled cluster CCSD energy : -7.8183579740841411 Iter. 12: Coupled cluster CCSD energy : -7.8183579873889206 Iter. 13: Coupled cluster CCSD energy : -7.8183579997226236 Iter. 14: Coupled cluster CCSD energy : -7.8183580003741797 CCSD energy converged to within 0.10D-07 is -7.818358000374 Final 2-norm of the CC vector function: 2.08324922D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7396354154 Total RSTAR energy: -7.8056711684 Total CCSD energy: -7.8183580004 +--------------------------------------------+ ! 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 0.1249302394 3.3995247425 2 0.2250866564 6.1249194883 3 0.2389715676 6.5027471414 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.693427761018570 @@ 1 2 -7.593271343958834 @@ 1 3 -7.579386432768803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8247 % Double Excitation Contribution : 8.1753 % ||T1||/||T2|| : 3.3514 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 | | 0.769453 | | 1 1 | 3 2 | 47 | | -0.509235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074273 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.110321 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.082219 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098210 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.071254 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.063788 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.191650 Printed all double excitations greater than 0.057185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8584 % Double Excitation Contribution : 9.1416 % ||T1||/||T2|| : 3.1526 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 | | -0.203057 | | 1 1 | 2 2 | 46 | | 0.843858 | | 1 1 | 3 2 | 47 | | -0.251423 | | 1 1 | 6 2 | 50 | | 0.227272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.104092 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.066476 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.105586 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.116837 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.098298 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.070138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.190639 Printed all double excitations greater than 0.060470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1277 % Double Excitation Contribution : 7.8723 % ||T1||/||T2|| : 3.4209 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 | | 0.528627 | | 1 1 | 2 2 | 46 | | 0.341211 | | 1 1 | 3 2 | 47 | | 0.659176 | | 1 1 | 7 2 | 51 | | 0.251550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.056865 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.060161 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.063801 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.078160 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060781 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.071076 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.096870 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.191966 Printed all double excitations greater than 0.056115 -------------------------- 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 0.1108573245 3.0165812494 2 0.2103167947 5.7230111058 3 0.2351532639 6.3988458122 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.707500675875290 @@ 1 2 -7.608041205694978 @@ 1 3 -7.583204736475679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8684 % Double Excitation Contribution (+/-): 0.0145 % / 1.1170 % ||T1||/||T2|| : 9.3474 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 | | 0.757963 | | 1 1 | 3 2 | 47 | | -0.531451 | | 1 1 | 7 2 | 51 | | -0.248626 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022464 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034871 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.031974 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033411 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.024191 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021643 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.024642 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.022581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2114 % Double Excitation Contribution (+/-): 0.0063 % / 1.7822 % ||T1||/||T2|| : 7.4102 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 | | 0.835669 | | 1 1 | 4 2 | 48 | | -0.320692 | | 1 1 | 6 2 | 50 | | 0.235056 | | 1 1 | 7 2 | 51 | | 0.259368 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.046927 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040392 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.033529 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044628 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.042583 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028122 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032403 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027872 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.028338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198203 Printed all double excitations greater than 0.026747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7769 % Double Excitation Contribution (+/-): 0.0090 % / 2.2141 % ||T1||/||T2|| : 6.6320 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 | | 0.616901 | | 1 1 | 3 2 | 47 | | 0.688326 | | 1 1 | 6 2 | 50 | | -0.207070 | | 1 1 | 7 2 | 51 | | 0.255646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062428 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035748 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.053875 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.038132 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.036504 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.030648 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.033415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029820 ******************************************************************************* -------------------------- 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 0.1685293023 4.5859155952 2 0.2525594690 6.8724927474 3 0.3006884764 8.1821496587 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.649828698086619 @@ 2 2 -7.565798531352793 @@ 2 3 -7.517669523979611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7628 % Double Excitation Contribution : 9.2372 % ||T1||/||T2|| : 3.1346 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 | | 0.681847 | | 2 1 | 2 2 | 26 | | -0.605080 | | 2 1 | 4 2 | 28 | | 0.207757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074399 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064096 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076576 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086649 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.071384 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.069792 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068621 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.074016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.190539 Printed all double excitations greater than 0.060786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3419 % Double Excitation Contribution : 8.6581 % ||T1||/||T2|| : 3.2481 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 | | 0.658773 | | 2 1 | 2 2 | 26 | | 0.625409 | | 2 1 | 4 2 | 28 | | -0.286325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068168 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.074775 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087349 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.077722 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064519 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.060543 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065411 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076592 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.191146 Printed all double excitations greater than 0.058849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8258 % Double Excitation Contribution : 9.1742 % ||T1||/||T2|| : 3.1464 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 | | 0.924355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.092523 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.076115 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080535 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104388 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.126738 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.105036 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065518 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.081450 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064876 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.065723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190605 Printed all double excitations greater than 0.060578 ******************************************************************************* -------------------------- 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 0.1464964560 3.9863713507 2 0.2451164339 6.6699574585 3 0.2933959033 7.9837086509 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.671861544332659 @@ 2 2 -7.573241566492936 @@ 2 3 -7.524962097053471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4999 % Double Excitation Contribution (+/-): 0.0108 % / 1.4892 % ||T1||/||T2|| : 8.1033 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 | | -0.598976 | | 2 1 | 2 2 | 26 | | 0.656623 | | 2 1 | 3 2 | 27 | | 0.268208 | | 2 1 | 4 2 | 28 | | -0.314597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027071 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029561 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.033766 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029157 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026160 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028987 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032073 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8196 % Double Excitation Contribution (+/-): 0.0079 % / 2.1724 % ||T1||/||T2|| : 6.6980 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 | | 0.776044 | | 2 1 | 2 2 | 26 | | 0.490717 | | 2 1 | 4 2 | 28 | | -0.313558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041276 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.030566 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037052 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044225 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.053221 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.045750 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030056 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.033598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.029532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8303 % Double Excitation Contribution (+/-): 0.0078 % / 2.1619 % ||T1||/||T2|| : 6.7149 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 | | -0.341515 | | 2 1 | 3 2 | 27 | | 0.906589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.047442 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.031784 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040993 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046056 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.053554 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.048125 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031118 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033089 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029460 ******************************************************************************* -------------------------- 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 0.1685293023 4.5859155952 2 0.2525594690 6.8724927474 3 0.3006884764 8.1821496587 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.649828698086620 @@ 3 2 -7.565798531352795 @@ 3 3 -7.517669523979571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7628 % Double Excitation Contribution : 9.2372 % ||T1||/||T2|| : 3.1346 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 | | 0.681847 | | 3 1 | 2 2 | 26 | | -0.605080 | | 3 1 | 4 2 | 28 | | 0.207757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074399 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064096 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076576 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086649 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.071384 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.069792 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068621 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.074016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.190539 Printed all double excitations greater than 0.060786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3419 % Double Excitation Contribution : 8.6581 % ||T1||/||T2|| : 3.2481 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 | | 0.658773 | | 3 1 | 2 2 | 26 | | 0.625409 | | 3 1 | 4 2 | 28 | | -0.286325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068168 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.074775 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087349 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.077722 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064519 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.060543 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065411 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076592 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.191146 Printed all double excitations greater than 0.058849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8258 % Double Excitation Contribution : 9.1742 % ||T1||/||T2|| : 3.1464 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 | | 0.924355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.092523 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.076115 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080535 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104388 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.126738 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.105036 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065518 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.081450 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064876 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.065723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190605 Printed all double excitations greater than 0.060578 ******************************************************************************* -------------------------- 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 0.1464964560 3.9863713507 2 0.2451164339 6.6699574585 3 0.2933959033 7.9837086509 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.671861544332658 @@ 3 2 -7.573241566492939 @@ 3 3 -7.524962097053440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4999 % Double Excitation Contribution (+/-): 0.0108 % / 1.4892 % ||T1||/||T2|| : 8.1033 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 | | -0.598976 | | 3 1 | 2 2 | 26 | | 0.656623 | | 3 1 | 3 2 | 27 | | 0.268208 | | 3 1 | 4 2 | 28 | | -0.314597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027071 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029561 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.033766 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029157 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026160 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028987 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032073 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8196 % Double Excitation Contribution (+/-): 0.0079 % / 2.1724 % ||T1||/||T2|| : 6.6980 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 | | 0.776044 | | 3 1 | 2 2 | 26 | | 0.490717 | | 3 1 | 4 2 | 28 | | -0.313558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041276 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.030566 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037052 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044225 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.053221 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.045750 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030056 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.033598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.029532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8303 % Double Excitation Contribution (+/-): 0.0078 % / 2.1619 % ||T1||/||T2|| : 6.7149 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 | | -0.341515 | | 3 1 | 3 2 | 27 | | 0.906589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.047442 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.031784 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040993 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046056 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.053554 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.048125 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031118 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033089 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029460 ******************************************************************************* -------------------------- 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 0.2972439237 8.0884186132 2 0.5266120882 14.3298438618 3 0.5678750695 15.4526666997 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.521114076626294 @@ 4 2 -7.291745912167920 @@ 4 3 -7.250482930863577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8976 % Double Excitation Contribution : 9.1024 % ||T1||/||T2|| : 3.1601 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 | | 0.941014 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.096835 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.072129 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.083444 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.103577 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.118443 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.100652 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.069870 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.073582 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.066875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.190680 Printed all double excitations greater than 0.060340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2365 % Double Excitation Contribution : 59.7635 % ||T1||/||T2|| : 0.8205 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 | | 0.395692 | | 4 1 | 3 2 | 14 | | 0.468266 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.208094 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.208094 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.300133 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.176547 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.203022 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.176547 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.203022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8350 Printed all single excitations greater than 0.126864 Printed all double excitations greater than 0.154614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4816 % Double Excitation Contribution : 24.5184 % ||T1||/||T2|| : 1.7546 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 | | 0.853747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.104454 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.135711 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.135710 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.146976 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.101865 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.100685 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.111415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.173760 Printed all double excitations greater than 0.099032 ******************************************************************************* -------------------------- 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 0.2971877124 8.0868890249 2 0.5526756725 15.0390700674 3 0.5746340167 15.6365870093 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.521170287964602 @@ 4 2 -7.265682327890994 @@ 4 3 -7.243723983645177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7391 % Double Excitation Contribution (+/-): 0.0074 % / 2.2535 % ||T1||/||T2|| : 6.5749 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 | | 0.975202 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049493 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.036872 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.042835 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.052560 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.061105 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.051950 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.036149 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.037865 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030685 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.034728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8697 % Double Excitation Contribution (+/-): 0.0088 % / 2.1215 % ||T1||/||T2|| : 6.7780 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 | | 0.787365 | | 4 1 | 3 2 | 14 | | 0.569369 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.038602 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033085 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041101 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.045400 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.037797 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029248 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6947 % Double Excitation Contribution (+/-): 0.0080 % / 2.2972 % ||T1||/||T2|| : 6.5099 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 | | -0.581133 | | 4 1 | 3 2 | 14 | | 0.794629 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.031638 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.034691 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.039670 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034243 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.040686 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.048626 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.041752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197681 Printed all double excitations greater than 0.030366 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 : -7.8183580003741797 Iter. 1: Coupled cluster CC3 energy : -7.8186221457948903 Iter. 2: Coupled cluster CC3 energy : -7.8186688406651825 Iter. 3: Coupled cluster CC3 energy : -7.8186864817447104 Iter. 4: Coupled cluster CC3 energy : -7.8186883915668171 Iter. 5: Coupled cluster CC3 energy : -7.8186875430305971 Iter. 6: Coupled cluster CC3 energy : -7.8186873431124457 Iter. 7: Coupled cluster CC3 energy : -7.8186874957216279 Iter. 8: Coupled cluster CC3 energy : -7.8186875403607070 Iter. 9: Coupled cluster CC3 energy : -7.8186875440323913 CC3 energy converged to within 0.10D-07 is -7.818687544032 Final 2-norm of the CC vector function: 6.16130836D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7396354154 Total RSTAR energy: -7.8183580004 Total CC3 energy: -7.8186875440 +--------------------------------------------+ ! 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= 0.238972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1242879431 3.3820469721 2 0.2244998170 6.1089507758 3 0.2384730696 6.4891823202 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.694399600943489 @@ 1 2 -7.594187727019297 @@ 1 3 -7.580214474449447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4680 % Double Excitation Contribution : 8.5320 % ||T1||/||T2|| : 3.2742 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 | | 0.767913 | | 1 1 | 3 2 | 47 | | -0.508268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076384 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113581 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083889 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100673 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.072215 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.065168 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5860 % Double Excitation Contribution : 9.4140 % ||T1||/||T2|| : 3.1020 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 | | -0.199738 | | 1 1 | 2 2 | 46 | | 0.843689 | | 1 1 | 3 2 | 47 | | -0.249132 | | 1 1 | 6 2 | 50 | | 0.227007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.106380 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.067645 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.107261 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119067 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.099538 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.071138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190353 Printed all double excitations greater than 0.061365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8829 % Double Excitation Contribution : 8.1171 % ||T1||/||T2|| : 3.3645 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 | | 0.529958 | | 1 1 | 2 2 | 46 | | 0.335372 | | 1 1 | 3 2 | 47 | | 0.659318 | | 1 1 | 7 2 | 51 | | 0.250940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.058330 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.061234 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064699 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.079542 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.061269 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.072427 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.099162 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.066891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.191711 Printed all double excitations greater than 0.056981 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= 0.238473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124288 3.382048 2 0.224500 6.108952 3 0.238473 6.489183 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 -7.580214439151058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4680 % Double Excitation Contribution : 8.5320 % ||T1||/||T2|| : 3.2742 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 | | 0.767913 | | 1 1 | 3 2 | 47 | | -0.508268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076384 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113581 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083889 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100673 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.072215 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.065168 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5860 % Double Excitation Contribution : 9.4140 % ||T1||/||T2|| : 3.1020 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 | | -0.199738 | | 1 1 | 2 2 | 46 | | 0.843689 | | 1 1 | 3 2 | 47 | | -0.249132 | | 1 1 | 6 2 | 50 | | 0.227007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.106380 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.067645 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.107261 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119067 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.099538 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.071138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190353 Printed all double excitations greater than 0.061365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8829 % Double Excitation Contribution : 8.1171 % ||T1||/||T2|| : 3.3645 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 | | 0.529958 | | 1 1 | 2 2 | 46 | | 0.335373 | | 1 1 | 3 2 | 47 | | 0.659318 | | 1 1 | 7 2 | 51 | | 0.250940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.058330 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.061234 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064699 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.079542 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.061269 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.072427 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.099162 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.066891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.191711 Printed all double excitations greater than 0.056981 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= 0.224500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124289 3.382088 2 0.224501 6.108985 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 -7.594186477435246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4680 % Double Excitation Contribution : 8.5320 % ||T1||/||T2|| : 3.2742 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 | | 0.767912 | | 1 1 | 3 2 | 47 | | -0.508269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076384 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113581 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083889 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100673 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.072215 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.065168 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5860 % Double Excitation Contribution : 9.4140 % ||T1||/||T2|| : 3.1020 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 | | -0.199740 | | 1 1 | 2 2 | 46 | | 0.843689 | | 1 1 | 3 2 | 47 | | -0.249131 | | 1 1 | 6 2 | 50 | | 0.227007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.106380 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.067645 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.107261 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119067 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.099538 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.071138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190353 Printed all double excitations greater than 0.061365 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124303 3.382444 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.694385018315968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4741 % Double Excitation Contribution : 8.5259 % ||T1||/||T2|| : 3.2755 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 | | 0.767941 | | 1 1 | 3 2 | 47 | | -0.508279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076338 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113526 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083858 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100638 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.072198 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.065143 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.191284 Printed all double excitations greater than 0.058398 -------------------------- 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= 0.235153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1107885022 3.0147085008 2 0.2099581074 5.7132507297 3 0.2347078321 6.3867249951 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.707899041782403 @@ 1 2 -7.608729436588344 @@ 1 3 -7.583979711978779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8261 % Double Excitation Contribution (+/-): 0.0153 % / 1.1587 % ||T1||/||T2|| : 9.1752 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 | | 0.758302 | | 1 1 | 3 2 | 47 | | -0.531310 | | 1 1 | 7 2 | 51 | | -0.247906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023104 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035719 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032588 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033995 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.024561 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021901 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.024897 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1478 % Double Excitation Contribution (+/-): 0.0067 % / 1.8455 % ||T1||/||T2|| : 7.2794 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 | | 0.836311 | | 1 1 | 4 2 | 48 | | -0.319885 | | 1 1 | 6 2 | 50 | | 0.234949 | | 1 1 | 7 2 | 51 | | 0.259052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.048146 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.041566 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.034067 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045625 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.043120 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028641 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032914 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028099 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.028647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6990 % Double Excitation Contribution (+/-): 0.0096 % / 2.2914 % ||T1||/||T2|| : 6.5161 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 | | 0.616174 | | 1 1 | 3 2 | 47 | | 0.688505 | | 1 1 | 6 2 | 50 | | -0.206358 | | 1 1 | 7 2 | 51 | | 0.256238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064112 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036216 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.055044 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.038580 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.037238 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031200 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.033890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197686 Printed all double excitations greater than 0.030338 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= 0.234708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110788 3.014708 2 0.209958 5.713251 3 0.234708 6.386725 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 -7.583979717334418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8261 % Double Excitation Contribution (+/-): 0.0153 % / 1.1587 % ||T1||/||T2|| : 9.1752 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 | | 0.758302 | | 1 1 | 3 2 | 47 | | -0.531310 | | 1 1 | 7 2 | 51 | | -0.247906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023104 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035719 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032588 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033995 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.024561 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021901 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.024897 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1478 % Double Excitation Contribution (+/-): 0.0067 % / 1.8455 % ||T1||/||T2|| : 7.2794 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 | | 0.836311 | | 1 1 | 4 2 | 48 | | -0.319885 | | 1 1 | 6 2 | 50 | | 0.234949 | | 1 1 | 7 2 | 51 | | 0.259052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.048146 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.041566 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.034067 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045625 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.043120 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028641 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032914 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028099 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.028647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6990 % Double Excitation Contribution (+/-): 0.0096 % / 2.2914 % ||T1||/||T2|| : 6.5161 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 | | 0.616174 | | 1 1 | 3 2 | 47 | | 0.688505 | | 1 1 | 6 2 | 50 | | -0.206358 | | 1 1 | 7 2 | 51 | | 0.256238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064112 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036216 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.055044 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.038580 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.037238 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031200 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.033890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197686 Printed all double excitations greater than 0.030338 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= 0.209958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110788 3.014683 2 0.209958 5.713252 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 -7.608729408057601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8261 % Double Excitation Contribution (+/-): 0.0153 % / 1.1587 % ||T1||/||T2|| : 9.1752 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 | | 0.758302 | | 1 1 | 3 2 | 47 | | -0.531310 | | 1 1 | 7 2 | 51 | | -0.247906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023104 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035719 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032588 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033995 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.024561 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021901 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.024897 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1478 % Double Excitation Contribution (+/-): 0.0067 % / 1.8455 % ||T1||/||T2|| : 7.2794 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 | | 0.836311 | | 1 1 | 4 2 | 48 | | -0.319885 | | 1 1 | 6 2 | 50 | | 0.234949 | | 1 1 | 7 2 | 51 | | 0.259052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.048146 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.041566 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.034067 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045625 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.043120 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028641 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032914 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028099 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.028647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027219 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110784 3.014585 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.707903585851186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8261 % Double Excitation Contribution (+/-): 0.0153 % / 1.1587 % ||T1||/||T2|| : 9.1752 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 | | 0.758302 | | 1 1 | 3 2 | 47 | | -0.531310 | | 1 1 | 7 2 | 51 | | -0.247906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023104 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035719 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032588 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033995 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.024561 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021901 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.024897 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021669 ******************************************************************************* -------------------------- 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= 0.300688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1679106057 4.5690800052 2 0.2520420366 6.8584126958 3 0.3001536854 8.1675972565 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.650776938313059 @@ 2 2 -7.566645507400565 @@ 2 3 -7.518533858594910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4395 % Double Excitation Contribution : 9.5605 % ||T1||/||T2|| : 3.0757 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 | | 0.680197 | | 2 1 | 2 2 | 26 | | -0.604192 | | 2 1 | 4 2 | 28 | | 0.207618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076313 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065753 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077683 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088270 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072144 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071829 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069824 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190199 Printed all double excitations greater than 0.061840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0553 % Double Excitation Contribution : 8.9447 % ||T1||/||T2|| : 3.1906 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 | | 0.658321 | | 2 1 | 2 2 | 26 | | 0.623798 | | 2 1 | 4 2 | 28 | | -0.285828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069756 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.075850 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088944 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078666 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066411 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062229 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066461 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078086 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5515 % Double Excitation Contribution : 9.4485 % ||T1||/||T2|| : 3.0958 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 | | 0.922711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.094903 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.077422 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.082623 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.105856 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.128962 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.106174 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066479 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082463 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065321 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.066236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190317 Printed all double excitations greater than 0.061477 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= 0.300154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167911 4.569082 2 0.252042 6.858414 3 0.300154 8.167599 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 -7.518533811256301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4395 % Double Excitation Contribution : 9.5605 % ||T1||/||T2|| : 3.0757 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 | | 0.680197 | | 2 1 | 2 2 | 26 | | -0.604192 | | 2 1 | 4 2 | 28 | | 0.207618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076313 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065753 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077683 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088270 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072144 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071829 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069824 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190199 Printed all double excitations greater than 0.061840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0553 % Double Excitation Contribution : 8.9447 % ||T1||/||T2|| : 3.1906 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 | | 0.658321 | | 2 1 | 2 2 | 26 | | 0.623798 | | 2 1 | 4 2 | 28 | | -0.285828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069756 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.075850 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088944 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078666 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066411 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062229 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066461 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078086 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5515 % Double Excitation Contribution : 9.4485 % ||T1||/||T2|| : 3.0958 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 | | 0.922711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.094903 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.077422 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.082623 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.105856 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.128962 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.106174 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066479 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082463 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065321 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.066236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190317 Printed all double excitations greater than 0.061477 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= 0.252042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167916 4.569226 2 0.252046 6.858532 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.566641121766593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4395 % Double Excitation Contribution : 9.5605 % ||T1||/||T2|| : 3.0757 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 | | 0.680201 | | 2 1 | 2 2 | 26 | | -0.604188 | | 2 1 | 4 2 | 28 | | 0.207616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076313 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065754 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077683 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088270 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072145 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071828 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069824 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190199 Printed all double excitations greater than 0.061840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0553 % Double Excitation Contribution : 8.9447 % ||T1||/||T2|| : 3.1906 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 | | 0.658317 | | 2 1 | 2 2 | 26 | | 0.623802 | | 2 1 | 4 2 | 28 | | -0.285830 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069755 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.075849 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088943 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078666 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066412 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062230 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066461 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078086 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059815 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167925 4.569483 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.650762129917053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4456 % Double Excitation Contribution : 9.5544 % ||T1||/||T2|| : 3.0767 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 | | 0.680229 | | 2 1 | 2 2 | 26 | | -0.604205 | | 2 1 | 4 2 | 28 | | 0.207623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076270 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065718 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077653 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088239 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072132 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071789 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069795 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190206 Printed all double excitations greater than 0.061820 ******************************************************************************* -------------------------- 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= 0.293396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1462231659 3.9789347469 2 0.2446644795 6.6576591533 3 0.2929536310 7.9716738096 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.672464378161386 @@ 2 2 -7.574023064564591 @@ 2 3 -7.525733913005019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4398 % Double Excitation Contribution (+/-): 0.0113 % / 1.5488 % ||T1||/||T2|| : 7.9433 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 | | -0.599333 | | 2 1 | 2 2 | 26 | | 0.656202 | | 2 1 | 3 2 | 27 | | 0.268019 | | 2 1 | 4 2 | 28 | | -0.314107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030145 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027039 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7456 % Double Excitation Contribution (+/-): 0.0084 % / 2.2460 % ||T1||/||T2|| : 6.5846 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 | | 0.775069 | | 2 1 | 2 2 | 26 | | 0.491534 | | 2 1 | 4 2 | 28 | | -0.313659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042332 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031091 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038007 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044863 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054210 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046278 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030522 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7532 % Double Excitation Contribution (+/-): 0.0083 % / 2.2385 % ||T1||/||T2|| : 6.5961 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 | | -0.340678 | | 2 1 | 3 2 | 27 | | 0.906486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.048753 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.032396 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042132 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046792 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.054662 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.048729 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031639 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033594 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029979 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= 0.292954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146223 3.978935 2 0.244664 6.657659 3 0.292954 7.971674 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 -7.525733916001622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4398 % Double Excitation Contribution (+/-): 0.0113 % / 1.5488 % ||T1||/||T2|| : 7.9433 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 | | -0.599333 | | 2 1 | 2 2 | 26 | | 0.656202 | | 2 1 | 3 2 | 27 | | 0.268019 | | 2 1 | 4 2 | 28 | | -0.314107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030145 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027039 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7456 % Double Excitation Contribution (+/-): 0.0084 % / 2.2460 % ||T1||/||T2|| : 6.5846 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 | | 0.775069 | | 2 1 | 2 2 | 26 | | 0.491534 | | 2 1 | 4 2 | 28 | | -0.313659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042332 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031091 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038007 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044863 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054210 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046278 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030522 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7532 % Double Excitation Contribution (+/-): 0.0083 % / 2.2385 % ||T1||/||T2|| : 6.5961 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 | | -0.340678 | | 2 1 | 3 2 | 27 | | 0.906486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.048753 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.032396 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042132 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046792 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.054662 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.048729 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031639 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033594 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029979 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= 0.244664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146223 3.978929 2 0.244664 6.657654 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.574023250585731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4398 % Double Excitation Contribution (+/-): 0.0113 % / 1.5488 % ||T1||/||T2|| : 7.9433 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 | | -0.599334 | | 2 1 | 2 2 | 26 | | 0.656202 | | 2 1 | 3 2 | 27 | | 0.268019 | | 2 1 | 4 2 | 28 | | -0.314107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030146 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027038 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7456 % Double Excitation Contribution (+/-): 0.0084 % / 2.2460 % ||T1||/||T2|| : 6.5846 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 | | 0.775068 | | 2 1 | 2 2 | 26 | | 0.491535 | | 2 1 | 4 2 | 28 | | -0.313660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042332 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031091 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038007 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044863 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054210 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046278 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030522 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030029 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146223 3.978919 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.672464951874882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4398 % Double Excitation Contribution (+/-): 0.0113 % / 1.5488 % ||T1||/||T2|| : 7.9433 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 | | -0.599334 | | 2 1 | 2 2 | 26 | | 0.656202 | | 2 1 | 3 2 | 27 | | 0.268019 | | 2 1 | 4 2 | 28 | | -0.314107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030146 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027038 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024981 ******************************************************************************* -------------------------- 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= 0.300688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1679106057 4.5690800052 2 0.2520420366 6.8584126958 3 0.3001536854 8.1675972565 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.650776938313061 @@ 3 2 -7.566645507400565 @@ 3 3 -7.518533858594896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4395 % Double Excitation Contribution : 9.5605 % ||T1||/||T2|| : 3.0757 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 | | 0.680197 | | 3 1 | 2 2 | 26 | | -0.604192 | | 3 1 | 4 2 | 28 | | 0.207618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076313 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065753 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077683 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088270 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072144 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071829 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069824 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190199 Printed all double excitations greater than 0.061840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0553 % Double Excitation Contribution : 8.9447 % ||T1||/||T2|| : 3.1906 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 | | 0.658321 | | 3 1 | 2 2 | 26 | | 0.623798 | | 3 1 | 4 2 | 28 | | -0.285828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069756 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.075850 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088944 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078666 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066411 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062229 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066461 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078086 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5515 % Double Excitation Contribution : 9.4485 % ||T1||/||T2|| : 3.0958 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 | | 0.922711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.094903 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.077422 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.082623 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.105856 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.128962 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.106174 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066479 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082463 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065321 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.066236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190317 Printed all double excitations greater than 0.061477 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= 0.300154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167911 4.569082 2 0.252042 6.858414 3 0.300154 8.167599 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 -7.518533811256287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4395 % Double Excitation Contribution : 9.5605 % ||T1||/||T2|| : 3.0757 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 | | 0.680197 | | 3 1 | 2 2 | 26 | | -0.604192 | | 3 1 | 4 2 | 28 | | 0.207618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076313 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065753 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077683 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088270 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072144 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071829 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069824 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190199 Printed all double excitations greater than 0.061840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0553 % Double Excitation Contribution : 8.9447 % ||T1||/||T2|| : 3.1906 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 | | 0.658321 | | 3 1 | 2 2 | 26 | | 0.623798 | | 3 1 | 4 2 | 28 | | -0.285828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069756 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.075850 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088944 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078666 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066411 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062229 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066461 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078086 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5515 % Double Excitation Contribution : 9.4485 % ||T1||/||T2|| : 3.0958 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 | | 0.922711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.094903 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.077422 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.082623 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.105856 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.128962 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.106174 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066479 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082463 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065321 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.066236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.190317 Printed all double excitations greater than 0.061477 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= 0.252042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167916 4.569226 2 0.252046 6.858532 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.566641121766592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4395 % Double Excitation Contribution : 9.5605 % ||T1||/||T2|| : 3.0757 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 | | 0.680201 | | 3 1 | 2 2 | 26 | | -0.604188 | | 3 1 | 4 2 | 28 | | 0.207616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076313 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065754 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077683 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088270 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072145 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071828 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069824 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190199 Printed all double excitations greater than 0.061840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0553 % Double Excitation Contribution : 8.9447 % ||T1||/||T2|| : 3.1906 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 | | 0.658317 | | 3 1 | 2 2 | 26 | | 0.623802 | | 3 1 | 4 2 | 28 | | -0.285830 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069755 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.075849 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088943 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078666 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066412 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062230 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066461 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078086 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.190846 Printed all double excitations greater than 0.059815 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167925 4.569483 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.650762129917053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4456 % Double Excitation Contribution : 9.5544 % ||T1||/||T2|| : 3.0767 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 | | 0.680229 | | 3 1 | 2 2 | 26 | | -0.604205 | | 3 1 | 4 2 | 28 | | 0.207623 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076270 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065718 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077653 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088239 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072132 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071789 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069795 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190206 Printed all double excitations greater than 0.061820 ******************************************************************************* -------------------------- 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= 0.293396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1462231659 3.9789347469 2 0.2446644795 6.6576591533 3 0.2929536310 7.9716738096 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.672464378161385 @@ 3 2 -7.574023064564591 @@ 3 3 -7.525733913005008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4398 % Double Excitation Contribution (+/-): 0.0113 % / 1.5488 % ||T1||/||T2|| : 7.9433 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 | | -0.599333 | | 3 1 | 2 2 | 26 | | 0.656202 | | 3 1 | 3 2 | 27 | | 0.268019 | | 3 1 | 4 2 | 28 | | -0.314107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030145 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027039 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7456 % Double Excitation Contribution (+/-): 0.0084 % / 2.2460 % ||T1||/||T2|| : 6.5846 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 | | 0.775069 | | 3 1 | 2 2 | 26 | | 0.491534 | | 3 1 | 4 2 | 28 | | -0.313659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042332 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031091 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038007 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044863 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054210 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046278 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030522 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7532 % Double Excitation Contribution (+/-): 0.0083 % / 2.2385 % ||T1||/||T2|| : 6.5961 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 | | -0.340678 | | 3 1 | 3 2 | 27 | | 0.906486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.048753 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.032396 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042132 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046792 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.054662 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.048729 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031639 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033594 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029979 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= 0.292954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146223 3.978935 2 0.244664 6.657659 3 0.292954 7.971674 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 -7.525733916001609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4398 % Double Excitation Contribution (+/-): 0.0113 % / 1.5488 % ||T1||/||T2|| : 7.9433 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 | | -0.599333 | | 3 1 | 2 2 | 26 | | 0.656202 | | 3 1 | 3 2 | 27 | | 0.268019 | | 3 1 | 4 2 | 28 | | -0.314107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030145 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027039 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7456 % Double Excitation Contribution (+/-): 0.0084 % / 2.2460 % ||T1||/||T2|| : 6.5846 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 | | 0.775069 | | 3 1 | 2 2 | 26 | | 0.491534 | | 3 1 | 4 2 | 28 | | -0.313659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042332 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031091 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038007 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044863 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054210 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046278 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030522 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7532 % Double Excitation Contribution (+/-): 0.0083 % / 2.2385 % ||T1||/||T2|| : 6.5961 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 | | -0.340678 | | 3 1 | 3 2 | 27 | | 0.906486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.048753 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.032396 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042132 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046792 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.054662 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.048729 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031639 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033594 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029979 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= 0.244664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146223 3.978929 2 0.244664 6.657654 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.574023250585730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4398 % Double Excitation Contribution (+/-): 0.0113 % / 1.5488 % ||T1||/||T2|| : 7.9433 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 | | -0.599334 | | 3 1 | 2 2 | 26 | | 0.656202 | | 3 1 | 3 2 | 27 | | 0.268019 | | 3 1 | 4 2 | 28 | | -0.314107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030146 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027038 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7456 % Double Excitation Contribution (+/-): 0.0084 % / 2.2460 % ||T1||/||T2|| : 6.5846 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 | | 0.775068 | | 3 1 | 2 2 | 26 | | 0.491535 | | 3 1 | 4 2 | 28 | | -0.313660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042332 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031091 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038007 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044863 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054210 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046278 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030522 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030029 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146223 3.978919 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.672464951874882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4398 % Double Excitation Contribution (+/-): 0.0113 % / 1.5488 % ||T1||/||T2|| : 7.9433 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 | | -0.599334 | | 3 1 | 2 2 | 26 | | 0.656202 | | 3 1 | 3 2 | 27 | | 0.268019 | | 3 1 | 4 2 | 28 | | -0.314107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030146 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027038 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024981 ******************************************************************************* -------------------------- 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= 0.567875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2967011406 8.0736487319 2 0.5190028530 14.1227860380 3 0.5652653501 15.3816526234 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.521986403449749 @@ 4 2 -7.299684691070875 @@ 4 3 -7.253422193887476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6019 % Double Excitation Contribution : 9.3981 % ||T1||/||T2|| : 3.1049 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 | | 0.939427 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.099231 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.073411 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085521 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.105035 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.120618 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.101781 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.070882 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.074524 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.067426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190370 Printed all double excitations greater than 0.061313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.2349 % Double Excitation Contribution : 69.7651 % ||T1||/||T2|| : 0.6583 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 | | 0.114057 | | 4 1 | 2 2 | 13 | | 0.330961 | | 4 1 | 3 2 | 14 | | 0.412733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.232460 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.168313 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.232460 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.329588 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.189402 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.219763 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.189402 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.168313 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.219763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8571 Printed all single excitations greater than 0.109972 Printed all double excitations greater than 0.167051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2002 % Double Excitation Contribution : 25.7998 % ||T1||/||T2|| : 1.6959 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 | | 0.854584 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.116276 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.147506 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.147506 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.150721 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.106089 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.102822 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.114153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9192 Printed all single excitations greater than 0.172279 Printed all double excitations greater than 0.101587 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= 0.565265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296701 8.073656 2 0.519007 14.122905 3 0.565267 15.381691 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.253420769002347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6019 % Double Excitation Contribution : 9.3981 % ||T1||/||T2|| : 3.1049 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 | | 0.939427 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.099231 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.073411 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085521 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.105035 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.120618 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.101781 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.070882 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.074524 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.067426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190370 Printed all double excitations greater than 0.061313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.2378 % Double Excitation Contribution : 69.7622 % ||T1||/||T2|| : 0.6584 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 | | 0.114060 | | 4 1 | 2 2 | 13 | | 0.331002 | | 4 1 | 3 2 | 14 | | 0.412735 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.232453 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.168308 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.232453 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.329581 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.189398 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.219760 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.189398 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.168308 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.219760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8571 Printed all single excitations greater than 0.109978 Printed all double excitations greater than 0.167048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1973 % Double Excitation Contribution : 25.8027 % ||T1||/||T2|| : 1.6958 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 | | 0.854569 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.116283 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.147517 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.147517 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.150736 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.106089 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.102821 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.114152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9192 Printed all single excitations greater than 0.172276 Printed all double excitations greater than 0.101593 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= 0.519007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296706 8.073778 2 0.519084 14.124981 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.299604017272380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6020 % Double Excitation Contribution : 9.3980 % ||T1||/||T2|| : 3.1049 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 | | 0.939429 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.099233 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.073412 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085523 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.105036 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.120619 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.101782 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.070882 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.074524 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.067426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190370 Printed all double excitations greater than 0.061312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3146 % Double Excitation Contribution : 69.6854 % ||T1||/||T2|| : 0.6596 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 | | 0.114155 | | 4 1 | 2 2 | 13 | | 0.331438 | | 4 1 | 3 2 | 14 | | 0.413273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.232239 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.168176 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.232239 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.329327 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.189329 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.219626 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.189329 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.168176 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.219626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8572 Printed all single excitations greater than 0.110117 Printed all double excitations greater than 0.166956 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296727 8.074363 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.521960157859931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6132 % Double Excitation Contribution : 9.3868 % ||T1||/||T2|| : 3.1070 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 | | 0.939488 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.099123 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.073351 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085437 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.104960 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.120545 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.101744 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.070846 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.074506 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.067416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061276 ******************************************************************************* -------------------------- 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= 0.574634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2967189050 8.0741321266 2 0.5522499618 15.0274858901 3 0.5741429469 15.6232243185 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.521968639022412 @@ 4 2 -7.266437582248026 @@ 4 3 -7.244544597168636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6585 % Double Excitation Contribution (+/-): 0.0080 % / 2.3336 % ||T1||/||T2|| : 6.4581 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 | | 0.974819 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.050909 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.037631 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.044053 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.053477 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.062363 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.052635 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.036761 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.038420 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030933 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.030604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7879 % Double Excitation Contribution (+/-): 0.0094 % / 2.2027 % ||T1||/||T2|| : 6.6487 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 | | 0.787563 | | 4 1 | 3 2 | 14 | | 0.568531 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.039735 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.034047 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041843 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.046368 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.038335 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029758 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5951 % Double Excitation Contribution (+/-): 0.0086 % / 2.3964 % ||T1||/||T2|| : 6.3703 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 | | -0.579847 | | 4 1 | 3 2 | 14 | | 0.794918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032127 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035281 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.040748 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.035154 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.041353 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.049639 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.042283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.031016 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= 0.574143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296719 8.074132 2 0.552250 15.027486 3 0.574143 15.623224 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 -7.244544599065515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6585 % Double Excitation Contribution (+/-): 0.0080 % / 2.3336 % ||T1||/||T2|| : 6.4581 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 | | 0.974819 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.050909 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.037631 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.044053 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.053477 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.062363 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.052635 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.036761 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.038420 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030933 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.030604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7879 % Double Excitation Contribution (+/-): 0.0094 % / 2.2027 % ||T1||/||T2|| : 6.6487 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 | | 0.787564 | | 4 1 | 3 2 | 14 | | 0.568531 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.039735 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.034047 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041843 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.046368 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.038335 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029758 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5951 % Double Excitation Contribution (+/-): 0.0086 % / 2.3964 % ||T1||/||T2|| : 6.3703 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 | | -0.579847 | | 4 1 | 3 2 | 14 | | 0.794918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032127 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035281 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.040748 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.035154 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.041353 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.049639 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.042283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.031016 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= 0.552250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296719 8.074126 2 0.552250 15.027482 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 -7.266437734935781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6585 % Double Excitation Contribution (+/-): 0.0080 % / 2.3336 % ||T1||/||T2|| : 6.4581 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 | | 0.974819 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.050909 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.037631 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.044053 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.053477 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.062363 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.052635 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.036761 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.038420 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030933 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.030604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7879 % Double Excitation Contribution (+/-): 0.0094 % / 2.2027 % ||T1||/||T2|| : 6.6487 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 | | 0.787564 | | 4 1 | 3 2 | 14 | | 0.568531 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.039735 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.034047 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041843 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.046368 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.038335 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029758 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029746 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296737 8.074617 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.521950837117314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6615 % Double Excitation Contribution (+/-): 0.0079 % / 2.3306 % ||T1||/||T2|| : 6.4623 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 | | 0.974835 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.050846 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.037593 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.044005 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.053432 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.062319 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.052614 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.036744 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.038412 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030935 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.030585 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.7396354154 Total MP2 energy: -7.8055368721 Total CC2 energy: -7.8056711684 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1323754 | 3.60212 | 29053.050 | 96.63 | | ^1A1 | 2 | 0.2316921 | 6.30466 | 50850.544 | 95.33 | | ^1A1 | 3 | 0.2437842 | 6.63371 | 53504.449 | 95.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1126836 | 3.06628 | 24731.185 | 99.51 | | ^3A1 | 2 | 0.2145434 | 5.83802 | 47086.832 | 99.21 | | ^3A1 | 3 | 0.2396438 | 6.52104 | 52595.740 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1765866 | 4.80517 | 38756.276 | 95.64 | | ^1B1 | 2 | 0.2578826 | 7.01734 | 56598.681 | 95.36 | | ^1B1 | 3 | 0.3088593 | 8.40449 | 67786.779 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1505135 | 4.09568 | 33033.896 | 99.49 | | ^3B1 | 2 | 0.2496206 | 6.79252 | 54785.393 | 98.85 | | ^3B1 | 3 | 0.3005138 | 8.17740 | 65955.146 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1765866 | 4.80517 | 38756.276 | 95.64 | | ^1B2 | 2 | 0.2578826 | 7.01734 | 56598.681 | 95.36 | | ^1B2 | 3 | 0.3088593 | 8.40449 | 67786.779 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1505135 | 4.09568 | 33033.896 | 99.49 | | ^3B2 | 2 | 0.2496206 | 6.79252 | 54785.393 | 98.85 | | ^3B2 | 3 | 0.3005138 | 8.17740 | 65955.146 | 99.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3041622 | 8.27667 | 66755.876 | 95.36 | | ^1A2 | 2 | 0.5605733 | 15.25398 | 123031.620 | 95.00 | | ^1A2 | 3 | 0.5845897 | 15.90750 | 128302.611 | 95.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3051156 | 8.30262 | 66965.127 | 99.06 | | ^3A2 | 2 | 0.5603141 | 15.24692 | 122974.732 | 99.16 | | ^3A2 | 3 | 0.5837836 | 15.88556 | 128125.684 | 99.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6732957313 2 ^1A1 -7.5739790390 3 ^1A1 -7.5618869591 1 ^3A1 -7.6929875988 2 ^3A1 -7.5911277751 3 ^3A1 -7.5660273416 1 ^1B1 -7.6290845786 2 ^1B1 -7.5477886015 3 ^1B1 -7.4968118725 1 ^3B1 -7.6551576641 2 ^3B1 -7.5560505508 3 ^3B1 -7.5051574101 1 ^1B2 -7.6290845786 2 ^1B2 -7.5477886015 3 ^1B2 -7.4968118725 1 ^3B2 -7.6551576641 2 ^3B2 -7.5560505508 3 ^3B2 -7.5051574101 1 ^1A2 -7.5015090145 2 ^1A2 -7.2450978572 3 ^1A2 -7.2210814516 1 ^3A2 -7.5005555948 2 ^3A2 -7.2453570567 3 ^3A2 -7.2218875918 Total SCF energy: -7.7396354154 Total RSTAR energy: -7.8056711684 Total CCSD energy: -7.8183580004 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1249302 | 3.39952 | 27419.018 | 91.82 | | ^1A1 | 2 | 0.2250867 | 6.12492 | 49400.810 | 90.86 | | ^1A1 | 3 | 0.2389716 | 6.50275 | 52448.196 | 92.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1108573 | 3.01658 | 24330.370 | 98.87 | | ^3A1 | 2 | 0.2103168 | 5.72301 | 46159.201 | 98.21 | | ^3A1 | 3 | 0.2351533 | 6.39885 | 51610.175 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1685293 | 4.58592 | 36987.906 | 90.76 | | ^1B1 | 2 | 0.2525595 | 6.87249 | 55430.396 | 91.34 | | ^1B1 | 3 | 0.3006885 | 8.18215 | 65993.492 | 90.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1464965 | 3.98637 | 32152.255 | 98.50 | | ^3B1 | 2 | 0.2451164 | 6.66996 | 53796.838 | 97.82 | | ^3B1 | 3 | 0.2933959 | 7.98371 | 64392.957 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1685293 | 4.58592 | 36987.906 | 90.76 | | ^1B2 | 2 | 0.2525595 | 6.87249 | 55430.396 | 91.34 | | ^1B2 | 3 | 0.3006885 | 8.18215 | 65993.492 | 90.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1464965 | 3.98637 | 32152.255 | 98.50 | | ^3B2 | 2 | 0.2451164 | 6.66996 | 53796.838 | 97.82 | | ^3B2 | 3 | 0.2933959 | 7.98371 | 64392.957 | 97.83 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2972439 | 8.08842 | 65237.500 | 90.90 | | ^1A2 | 2 | 0.5266121 | 14.32984 | 115577.993 | 40.24 | | ^1A2 | 3 | 0.5678751 | 15.45267 | 124634.170 | 75.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2971877 | 8.08689 | 65225.163 | 97.74 | | ^3A2 | 2 | 0.5526757 | 15.03907 | 121298.288 | 97.87 | | ^3A2 | 3 | 0.5746340 | 15.63659 | 126117.588 | 97.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6934277610 2 ^1A1 -7.5932713440 3 ^1A1 -7.5793864328 1 ^3A1 -7.7075006759 2 ^3A1 -7.6080412057 3 ^3A1 -7.5832047365 1 ^1B1 -7.6498286981 2 ^1B1 -7.5657985314 3 ^1B1 -7.5176695240 1 ^3B1 -7.6718615443 2 ^3B1 -7.5732415665 3 ^3B1 -7.5249620971 1 ^1B2 -7.6498286981 2 ^1B2 -7.5657985314 3 ^1B2 -7.5176695240 1 ^3B2 -7.6718615443 2 ^3B2 -7.5732415665 3 ^3B2 -7.5249620971 1 ^1A2 -7.5211140766 2 ^1A2 -7.2917459122 3 ^1A2 -7.2504829309 1 ^3A2 -7.5211702880 2 ^3A2 -7.2656823279 3 ^3A2 -7.2437239836 Total SCF energy: -7.7396354154 Total RSTAR energy: -7.8183580004 Total CC3 energy: -7.8186875440 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1243025 | 3.38244 | 27281.251 | 91.47 | | ^1A1 | 2 | 0.2245011 | 6.10898 | 49272.288 | 90.59 | | ^1A1 | 3 | 0.2384731 | 6.48918 | 52338.796 | 91.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1107840 | 3.01458 | 24314.268 | 98.83 | | ^3A1 | 2 | 0.2099581 | 5.71325 | 46080.484 | 98.15 | | ^3A1 | 3 | 0.2347078 | 6.38672 | 51512.413 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1679254 | 4.56948 | 36855.368 | 90.45 | | ^1B1 | 2 | 0.2520464 | 6.85853 | 55317.795 | 91.06 | | ^1B1 | 3 | 0.3001537 | 8.16760 | 65876.129 | 90.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1462226 | 3.97892 | 32092.149 | 98.44 | | ^3B1 | 2 | 0.2446643 | 6.65765 | 53697.605 | 97.75 | | ^3B1 | 3 | 0.2929536 | 7.97167 | 64295.889 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1679254 | 4.56948 | 36855.368 | 90.45 | | ^1B2 | 2 | 0.2520464 | 6.85853 | 55317.795 | 91.06 | | ^1B2 | 3 | 0.3001537 | 8.16760 | 65876.129 | 90.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1462226 | 3.97892 | 32092.149 | 98.44 | | ^3B2 | 2 | 0.2446643 | 6.65765 | 53697.605 | 97.75 | | ^3B2 | 3 | 0.2929536 | 7.97167 | 64295.889 | 97.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2967274 | 8.07436 | 65124.133 | 90.61 | | ^1A2 | 2 | 0.5190835 | 14.12498 | 113925.665 | 30.31 | | ^1A2 | 3 | 0.5652668 | 15.38169 | 124061.716 | 74.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2967367 | 8.07462 | 65126.179 | 97.66 | | ^3A2 | 2 | 0.5522498 | 15.02748 | 121204.822 | 97.79 | | ^3A2 | 3 | 0.5741429 | 15.62322 | 126009.810 | 97.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6943850183 2 ^1A1 -7.5941864774 3 ^1A1 -7.5802144392 1 ^3A1 -7.7079035859 2 ^3A1 -7.6087294081 3 ^3A1 -7.5839797173 1 ^1B1 -7.6507621299 2 ^1B1 -7.5666411218 3 ^1B1 -7.5185338113 1 ^3B1 -7.6724649519 2 ^3B1 -7.5740232506 3 ^3B1 -7.5257339160 1 ^1B2 -7.6507621299 2 ^1B2 -7.5666411218 3 ^1B2 -7.5185338113 1 ^3B2 -7.6724649519 2 ^3B2 -7.5740232506 3 ^3B2 -7.5257339160 1 ^1A2 -7.5219601579 2 ^1A2 -7.2996040173 3 ^1A2 -7.2534207690 1 ^3A2 -7.5219508371 2 ^3A2 -7.2664377349 3 ^3A2 -7.2445445991 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2243.246 575.125 Date and time (Linux) : Sat Jan 18 07:31:36 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 37 minutes 26 seconds Total wall time used in DALTON: 9 minutes 36 seconds Date and time (Linux) : Sat Jan 18 07:31:36 2020 Host name : nazare094.cluster