************************************************************************ *************** 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) : Wed Oct 9 08:25:46 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 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 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.50000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.960630 0.000000 1.000000 0.000000 IC 1.960630 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 257763.57 MHz ( 8.598067 cm-1) @ Nuclear repulsion energy : 49.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.02 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -16.348879 -1.433010 -0.191877 Huckel EHT eigenvalues for symmetry : 2 -0.789252 Huckel EHT eigenvalues for symmetry : 3 -0.789252 Huckel EHT eigenvalues for symmetry : 5 -15.543917 -0.747379 -0.012537 Huckel EHT eigenvalues for symmetry : 6 -0.228148 Huckel EHT eigenvalues for symmetry : 7 -0.228148 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:25:46 2019 Host name : nazare077.cluster Title lines from ".mol" input file: N2/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 EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 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 14 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 ) @ 1 -100.742862489 6.20D+00 -1.01D+02 2 1 1 0 2 0 1 0 Virial theorem: -V/T = 1.898018 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.039518966 1.94D+00 -3.30D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.835532 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -104.156689366 3.08D-01 -1.17D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.859828 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -104.162969585 5.23D-02 -6.28D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862098 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -104.163264920 9.41D-03 -2.95D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862361 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -104.163271600 7.68D-04 -6.68D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862315 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -104.163271650 1.11D-04 -5.00D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862316 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -104.163271651 6.34D-06 -8.55D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862315 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -104.163271651 5.13D-07 -3.58D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -104.163271650743 5.13D-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 : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -16.24011788 -1.48997563 -0.59125709 0.71250652 0.87190119 1.68314654 3.08204447 3.83768232 2 B3u -1.11332201 0.61127724 2.74855065 3 B2u -1.11332201 0.61127724 2.74855065 4 B1g 1.68314654 5 B1u -15.71614131 -0.55448946 0.60792147 1.66551651 2.71175329 2.81093227 4.73549077 14.12134132 6 B2g 0.52090085 1.41228839 4.55009393 7 B3g 0.52090085 1.41228839 4.55009393 8 Au 2.81093227 E(LUMO) : 0.52090085 au (symmetry 6) - E(HOMO) : -0.55448946 au (symmetry 5) ------------------------------------------ gap : 1.07539030 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.026 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -104.163271650743 @ Nuclear repulsion: 49.000000000000 @ Electronic energy: -153.163271650743 @ Final gradient norm: 0.000000512555 Date and time (Linux) : Wed Oct 9 08:25:46 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.6706 -0.1896 0.2185 -0.0039 -0.2300 0.0000 0.8770 2 N :s -0.0521 0.5071 0.4517 0.0367 -1.1049 0.0000 1.9978 3 N :s 0.0325 -0.1616 0.0846 0.4173 1.6344 -0.0000 -1.5530 4 N :pz -0.0538 -0.4727 1.0111 -0.5699 -0.0947 0.0000 0.9247 5 N :pz 0.0182 0.2120 -0.2163 1.9753 -0.6464 -0.0000 0.8147 6 N :dxx -0.0018 0.0105 -0.0119 -0.0034 -0.1194 -0.2740 0.3140 7 N :dyy -0.0018 0.0105 -0.0119 -0.0034 -0.1194 0.2740 0.3140 8 N :dzz 0.0173 0.0503 -0.0987 -0.0660 -0.2712 -0.0000 -0.6964 Orbital 8 1 N :s 0.9130 2 N :s 4.1640 3 N :s -1.6589 4 N :pz 1.2138 5 N :pz -0.3823 6 N :dxx -0.4374 7 N :dyy -0.4374 8 N :dzz -1.0783 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.7470 0.6009 0.6845 2 N :px -0.2854 -0.8882 -0.4590 3 N :dxz -0.0483 -0.0359 0.8947 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.7470 0.6009 0.6845 2 N :py -0.2854 -0.8882 -0.4590 3 N :dyz -0.0483 -0.0359 0.8947 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.5481 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7334 -0.0121 -0.0338 0.3601 0.0880 0.0000 0.0183 2 N :s 0.0449 0.5275 0.2434 1.4969 -0.0125 -0.0000 1.5818 3 N :s 0.0414 -0.6433 30.3592 -42.1389 14.9558 0.0000 29.2105 4 N :pz -0.0196 0.4014 0.1172 1.2232 0.3069 0.0000 -0.6809 5 N :pz -0.0054 0.1881 -7.8531 8.7684 -3.6969 -0.0000 -6.1616 6 N :dxx -0.0030 0.0067 -0.0587 0.2134 -0.4268 -0.6105 -1.0211 7 N :dyy -0.0030 0.0067 -0.0587 0.2134 -0.4268 0.6105 -1.0211 8 N :dzz -0.0005 0.0041 0.0016 0.1319 0.3763 0.0000 -0.7187 Orbital 8 1 N :s 4.4182 2 N :s 14.3119 3 N :s -4.7825 4 N :pz -5.0998 5 N :pz 1.5930 6 N :dxx -0.7022 7 N :dyy -0.7022 8 N :dzz 0.1151 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.3864 -0.8809 -3.1805 2 N :px 1.8020 2.0824 0.5715 3 N :dxz -0.0213 -0.4150 1.4964 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.3864 -0.8809 -3.1805 2 N :py 1.8020 2.0824 0.5715 3 N :dyz -0.0213 -0.4150 1.4964 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 1.2211 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:25:46 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -104.3644131234634074 Iter. 1: Coupled cluster CC2 energy : -104.3643772103498577 Iter. 2: Coupled cluster CC2 energy : -104.3651108964232748 Iter. 3: Coupled cluster CC2 energy : -104.3651610062631505 Iter. 4: Coupled cluster CC2 energy : -104.3651555777098281 Iter. 5: Coupled cluster CC2 energy : -104.3651558067043936 Iter. 6: Coupled cluster CC2 energy : -104.3651559268722053 Iter. 7: Coupled cluster CC2 energy : -104.3651559214733311 CC2 energy converged to within 0.10D-07 is -104.365155921473 Final 2-norm of the CC vector function: 9.67754609D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.1632716507 Total MP2 energy: -104.3644131235 Total CC2 energy: -104.3651559215 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8368297569 22.7712960343 2 0.9247964718 25.1649921098 3 1.0201941638 27.7608953599 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.528326164537290 @@ 1 2 -103.440359449687605 @@ 1 3 -103.344961757673289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6795 % Double Excitation Contribution : 2.3205 % ||T1||/||T2|| : 6.4880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.977408 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.051253 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056159 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.034318 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.035575 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.034318 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.035575 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.033826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1725 % Double Excitation Contribution : 2.8275 % ||T1||/||T2|| : 5.8623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.965777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.066585 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.057502 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.045019 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.035737 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.035333 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.035737 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.035333 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.041556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3985 % Double Excitation Contribution : 2.6015 % ||T1||/||T2|| : 6.1188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.976853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.039017 | | 2 1 2 1 | 1 2 1 3 | 16 12 | 132 | 0.035383 | | 3 1 3 1 | 1 2 1 3 | 18 12 | 165 | 0.035383 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.036205 | | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.037806 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.037806 | | 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.032599 | | 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.032599 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.037742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032258 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7130039378 19.4018240945 2 0.8832102760 24.0333741595 3 0.9646119623 26.2484267201 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.652151983680895 @@ 1 2 -103.481945645433825 @@ 1 3 -103.400543959157901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6826 % Double Excitation Contribution (+/-): 0.0995 % / 0.2179 % ||T1||/||T2|| : 17.7224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.535535 | | 5 5 | 1 2 | 26 | | 0.821762 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.016869 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.012333 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.012129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199682 Printed all double excitations greater than 0.011267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9009 % Double Excitation Contribution (+/-): 0.3263 % / 0.7728 % ||T1||/||T2|| : 9.4858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.813504 | | 5 5 | 1 2 | 26 | | 0.549143 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.037949 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.022466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1685 % Double Excitation Contribution (+/-): 0.2523 % / 0.5792 % ||T1||/||T2|| : 10.9205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.205389 | | 1 1 | 2 3 | 12 | | 0.967970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.028266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018238 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7217293188 19.6392537901 2 0.7692838963 20.9332796700 3 1.3947821438 37.9539528035 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.643426602649157 @@ 2 2 -103.595872025128344 @@ 2 3 -102.970373777697773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8461 % Double Excitation Contribution : 2.1539 % ||T1||/||T2|| : 6.7399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979769 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.032705 | | 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.032804 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.045900 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.036269 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.034816 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.035540 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.043833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197834 Printed all double excitations greater than 0.029353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4900 % Double Excitation Contribution : 2.5100 % ||T1||/||T2|| : 6.2322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.979475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.041496 | | 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.049954 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.055125 | | 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.033170 | | 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.037073 | | 6 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.032372 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.039252 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.032408 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.032587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.031686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1716 % Double Excitation Contribution : 2.8284 % ||T1||/||T2|| : 5.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.960409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.043904 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.038099 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.073737 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.061603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033636 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6192311870 16.8501377431 2 0.7489055811 20.3787575046 3 1.3710064211 37.3069824796 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.745924734515327 @@ 2 2 -103.616250340363592 @@ 2 3 -102.994149500347334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5457 % Double Excitation Contribution (+/-): 0.1082 % / 0.3461 % ||T1||/||T2|| : 14.8034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.219403 | | 6 5 | 1 2 | 16 | | 0.963213 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.013959 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.015261 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.014559 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.015807 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.017071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2478 % Double Excitation Contribution (+/-): 0.2052 % / 0.5469 % ||T1||/||T2|| : 11.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.969259 | | 6 5 | 1 2 | 16 | | 0.210072 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.019922 | | 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.024073 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.019442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1989 % Double Excitation Contribution (+/-): 0.2097 % / 0.5914 % ||T1||/||T2|| : 11.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.774064 | | 1 2 | 2 1 | 8 | | 0.267862 | | 6 5 | 2 2 | 17 | | 0.542226 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.024199 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.025024 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.023129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017901 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7217293191 19.6392537966 2 0.7692838965 20.9332796731 3 1.3947821433 37.9539527909 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.643426602410202 @@ 3 2 -103.595872025013236 @@ 3 3 -102.970373778159328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8461 % Double Excitation Contribution : 2.1539 % ||T1||/||T2|| : 6.7399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979769 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.032705 | | 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.032804 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.034816 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.035540 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.045900 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.036269 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.043833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197834 Printed all double excitations greater than 0.029353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4900 % Double Excitation Contribution : 2.5100 % ||T1||/||T2|| : 6.2322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.979475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.041496 | | 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.033170 | | 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.049954 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.055125 | | 7 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.032372 | | 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.037073 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.039252 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.032587 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.032408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.031686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1716 % Double Excitation Contribution : 2.8284 % ||T1||/||T2|| : 5.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.960409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.043904 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.073737 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.061603 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.038099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033636 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6192311871 16.8501377482 2 0.7489055813 20.3787575110 3 1.3710064210 37.3069824754 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.745924734328852 @@ 3 2 -103.616250340125930 @@ 3 3 -102.994149500502573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5457 % Double Excitation Contribution (+/-): 0.1082 % / 0.3461 % ||T1||/||T2|| : 14.8034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.219403 | | 7 5 | 1 2 | 16 | | 0.963213 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.013959 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.014559 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.015807 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.015261 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.017071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2478 % Double Excitation Contribution (+/-): 0.2052 % / 0.5469 % ||T1||/||T2|| : 11.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.969259 | | 7 5 | 1 2 | 16 | | 0.210072 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.019922 | | 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.024073 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.019442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1989 % Double Excitation Contribution (+/-): 0.2097 % / 0.5914 % ||T1||/||T2|| : 11.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.774064 | | 1 3 | 2 1 | 9 | | 0.267862 | | 7 5 | 2 2 | 17 | | 0.542226 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.024199 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.025024 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.023129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017901 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.295 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2605587683 34.3015489626 2 1.2689823523 34.5307663453 3 1.6945290600 46.1104813063 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.104597153203741 @@ 4 2 -103.096173569130400 @@ 4 3 -102.670626861486383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7669 % Double Excitation Contribution : 2.2331 % ||T1||/||T2|| : 6.6167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699124 | | 3 2 | 1 1 | 4 | | 0.699124 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.035214 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.032645 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.032365 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.038084 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.038084 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.032645 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.035214 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.032365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.029887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8413 % Double Excitation Contribution : 2.1587 % ||T1||/||T2|| : 6.7323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.699428 | | 3 2 | 1 1 | 4 | | 0.699428 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.030654 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.030654 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.032548 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.038284 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.038284 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.030654 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.030654 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.032548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0080 % Double Excitation Contribution : 1.9920 % ||T1||/||T2|| : 7.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.985402 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.051331 | | 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.028835 | | 6 1 3 5 | 2 4 1 2 | 8 33 | 1363 | -0.030533 | | 6 1 3 5 | 2 5 1 2 | 8 34 | 1374 | -0.035395 | | 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.028835 | | 4 1 5 5 | 1 4 2 2 | 11 33 | 1366 | -0.030533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028227 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 6 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 1.2447369657 33.8710158132 2 1.2708660158 34.5820234342 3 1.6838582650 45.8201142047 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.120418955804212 @@ 4 2 -103.094289905715101 @@ 4 3 -102.681297656449487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3216 % Double Excitation Contribution (+/-): 0.1927 % / 0.4857 % ||T1||/||T2|| : 12.0997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704538 | | 3 2 | 1 1 | 4 | | 0.704538 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.016793 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.019027 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.016793 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.019027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2608 % Double Excitation Contribution (+/-): 0.1972 % / 0.5419 % ||T1||/||T2|| : 11.5881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.704483 | | 3 2 | 1 1 | 4 | | 0.704483 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.019303 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.019303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5025 % Double Excitation Contribution (+/-): 0.1288 % / 0.3687 % ||T1||/||T2|| : 14.1417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.992297 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.014254 | | 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.015143 | | 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.017614 | | 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.014254 | | 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.015143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014107 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7953106003 21.6415023121 2 0.9099945490 24.7622113031 3 1.0171830827 27.6789596757 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -103.569845321133982 @@ 5 2 -103.455161372425849 @@ 5 3 -103.347972838754245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9317 % Double Excitation Contribution : 3.0683 % ||T1||/||T2|| : 5.6206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.294026 | | 5 1 | 1 3 | 13 | | 0.934152 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.084838 | | 5 1 1 1 | 2 2 3 3 | 14 12 | 388 | 0.036443 | | 5 1 1 1 | 4 2 3 3 | 16 12 | 390 | 0.036443 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.085242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2951 % Double Excitation Contribution : 2.7049 % ||T1||/||T2|| : 5.9975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.940810 | | 5 1 | 1 3 | 13 | | 0.279381 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.037674 | | 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.038252 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.037674 | | 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.038252 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.067596 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.040750 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.034355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5401 % Double Excitation Contribution : 2.4599 % ||T1||/||T2|| : 6.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.956591 | +-----------------------------------------------------------------------------+ | 7 3 3 3 | 2 1 1 1 | 23 18 | 601 | -0.034559 | | 5 5 1 5 | 2 2 3 1 | 14 21 | 694 | -0.034559 | | 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.066962 | | 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.042955 | | 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.042955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.031368 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7164698535 19.4961364590 2 0.8861063925 24.1121814979 3 0.9711057320 26.4251311824 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -103.648686067954046 @@ 5 2 -103.479049528949076 @@ 5 3 -103.394050189454973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5703 % Double Excitation Contribution (+/-): 0.1090 % / 0.3207 % ||T1||/||T2|| : 15.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.540509 | | 5 1 | 1 3 | 13 | | 0.816497 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.020754 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.014608 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.014608 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.014868 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.013292 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014680 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9088 % Double Excitation Contribution (+/-): 0.3081 % / 0.7830 % ||T1||/||T2|| : 9.5208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.812666 | | 5 1 | 1 3 | 13 | | 0.551008 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.029035 | | 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.021774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4027 % Double Excitation Contribution (+/-): 0.1393 % / 0.4580 % ||T1||/||T2|| : 12.9004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.210585 | | 1 5 | 2 2 | 31 | | 0.969002 | +-----------------------------------------------------------------------------+ | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.016424 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.016424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015457 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6693867901 18.2149411318 2 0.7687247883 20.9180655657 3 1.3251477355 36.0591041666 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -103.695769131324752 @@ 6 2 -103.596431133191444 @@ 6 3 -103.040008185938220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4580 % Double Excitation Contribution : 2.5420 % ||T1||/||T2|| : 6.1919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.964745 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.032464 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.037157 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.032061 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.041835 | | 6 1 1 1 | 2 1 1 3 | 2 11 | 814 | 0.033762 | | 6 1 1 1 | 1 1 2 3 | 4 11 | 816 | 0.033012 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.040764 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.059115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0347 % Double Excitation Contribution : 1.9653 % ||T1||/||T2|| : 7.0627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.977656 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.033934 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.034146 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.033334 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.034082 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.056394 | | 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.030667 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.036071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7320 % Double Excitation Contribution : 3.2680 % ||T1||/||T2|| : 5.4406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.973450 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.079731 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.049855 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.044071 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.080056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036155 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6192639511 16.8510292999 2 0.7590280129 20.6542028838 3 1.3094781067 35.6327118773 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -103.745891970403704 @@ 6 2 -103.606127908623179 @@ 6 3 -103.055677814723467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3668 % Double Excitation Contribution (+/-): 0.1678 % / 0.4654 % ||T1||/||T2|| : 12.5269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.205314 | | 6 1 | 1 3 | 7 | | 0.961419 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.016058 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.017452 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.018498 | | 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4371 % Double Excitation Contribution (+/-): 0.1389 % / 0.4239 % ||T1||/||T2|| : 13.2915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.974168 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.016713 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.016466 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.016605 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.016871 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.017587 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.018613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9806 % Double Excitation Contribution (+/-): 0.3017 % / 0.7177 % ||T1||/||T2|| : 9.8537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.977055 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.032524 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.039513 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.025763 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.021865 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.030197 | | 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.020690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020193 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6693867905 18.2149411413 2 0.7687247884 20.9180655681 3 1.3251477350 36.0591041513 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -103.695769130976544 @@ 7 2 -103.596431133100168 @@ 7 3 -103.040008186499605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4580 % Double Excitation Contribution : 2.5420 % ||T1||/||T2|| : 6.1919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.964745 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.032061 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.037157 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.032464 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.041835 | | 7 1 1 1 | 2 1 1 3 | 2 11 | 994 | 0.033012 | | 7 1 1 1 | 1 1 2 3 | 4 11 | 996 | 0.033762 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.040764 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.059115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0347 % Double Excitation Contribution : 1.9653 % ||T1||/||T2|| : 7.0627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.977656 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.034082 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.034146 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.033334 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.033934 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.056394 | | 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.030667 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.036071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7320 % Double Excitation Contribution : 3.2680 % ||T1||/||T2|| : 5.4406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.973450 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.079731 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.044071 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.049855 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.080056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036155 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6192639513 16.8510293062 2 0.7590280131 20.6542028893 3 1.3094781063 35.6327118653 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -103.745891970174455 @@ 7 2 -103.606127908421456 @@ 7 3 -103.055677815165481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3668 % Double Excitation Contribution (+/-): 0.1678 % / 0.4654 % ||T1||/||T2|| : 12.5269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.205314 | | 7 1 | 1 3 | 7 | | 0.961419 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.016058 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.017452 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.018498 | | 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4371 % Double Excitation Contribution (+/-): 0.1389 % / 0.4239 % ||T1||/||T2|| : 13.2915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.974168 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.016871 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.016466 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.016605 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.016713 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.017587 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.018613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9806 % Double Excitation Contribution (+/-): 0.3017 % / 0.7177 % ||T1||/||T2|| : 9.8537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.977055 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.032524 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.039513 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.020690 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.021865 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.025763 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.030197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020193 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1660576433 31.7300425438 2 1.1663321335 31.7375118013 3 1.7299793806 47.0751336019 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.199098278137498 @@ 8 2 -103.198823787967157 @@ 8 3 -102.635176540834237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6215 % Double Excitation Contribution : 2.3785 % ||T1||/||T2|| : 6.4065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.691581 | | 7 2 | 1 1 | 4 | | 0.691568 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.040921 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.031800 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.032538 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032539 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.040921 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.031801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9040 % Double Excitation Contribution : 2.0960 % ||T1||/||T2|| : 6.8344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.690958 | | 7 2 | 1 1 | 4 | | -0.690882 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.040528 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.031414 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.032291 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032295 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.040533 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.031416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0415 % Double Excitation Contribution : 1.9585 % ||T1||/||T2|| : 7.0753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.988513 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.030483 | | 5 2 1 3 | 4 1 1 1 | 4 6 | 174 | -0.032370 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.030483 | | 1 2 5 3 | 2 1 2 1 | 31 6 | 201 | -0.032370 | | 5 8 1 5 | 1 1 1 2 | 1 9 | 273 | -0.038800 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.031762 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.033101 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.031763 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.033100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027989 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1386591063 30.9844904253 2 1.1659287147 31.7265342178 3 1.6980729638 46.2069158347 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.226496815187915 @@ 8 2 -103.199227206749427 @@ 8 3 -102.667082957667347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.9845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3448 % Double Excitation Contribution (+/-): 0.1977 % / 0.4575 % ||T1||/||T2|| : 12.3135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.690627 | | 7 2 | 1 1 | 4 | | 0.690627 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.019623 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.019623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1888 % Double Excitation Contribution (+/-): 0.2371 % / 0.5741 % ||T1||/||T2|| : 11.0578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.695195 | | 7 2 | 1 1 | 4 | | 0.695195 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.020367 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.020367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5273 % Double Excitation Contribution (+/-): 0.1003 % / 0.3724 % ||T1||/||T2|| : 14.5104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.986123 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 5 2 1 1 | 29 5 | (-) 165 | -0.014717 | | 5 2 1 3 | 4 1 1 1 | 4 6 | (-) 174 | 0.015732 | | 7 2 3 3 | 1 1 1 1 | 22 6 | (-) 192 | -0.014717 | | 1 2 5 3 | 2 1 2 1 | 31 6 | (-) 201 | 0.015732 | | 5 8 1 5 | 1 1 1 2 | 1 9 | (-) 273 | 0.016970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.013751 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -104.3651559214733311 Iter. 1: Coupled cluster CCSD energy : -104.3773781095801070 Iter. 2: Coupled cluster CCSD energy : -104.3802198969188026 Iter. 3: Coupled cluster CCSD energy : -104.3802589409878721 Iter. 4: Coupled cluster CCSD energy : -104.3802627999032495 Iter. 5: Coupled cluster CCSD energy : -104.3802616190282748 Iter. 6: Coupled cluster CCSD energy : -104.3802620344853267 Iter. 7: Coupled cluster CCSD energy : -104.3802620419600515 CCSD energy converged to within 0.10D-07 is -104.380262041960 Final 2-norm of the CC vector function: 2.56524453D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.1632716507 Total RSTAR energy: -104.3651559215 Total CCSD energy: -104.3802620420 +--------------------------------------------+ ! 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: 1995 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 0.8318273181 22.6351727482 2 0.9181424470 24.9839268846 3 1.0115469700 27.5255932477 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.548434723896889 @@ 1 2 -103.462119594968584 @@ 1 3 -103.368715071937473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5482 % Double Excitation Contribution : 3.4518 % ||T1||/||T2|| : 5.2887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.969710 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072383 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.069875 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.037787 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.037787 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.041887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9661 % Double Excitation Contribution : 4.0339 % ||T1||/||T2|| : 4.8775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.957401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.090254 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.068256 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.063202 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.051242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2246 % Double Excitation Contribution : 3.7754 % ||T1||/||T2|| : 5.0485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.970666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.052476 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.049175 | | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.053027 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.053027 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.046144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196188 Printed all double excitations greater than 0.038861 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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 0.7119006143 19.3718011342 2 0.8805837913 23.9619038747 3 0.9567520882 26.0345486667 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.668361427690286 @@ 1 2 -103.499678250638638 @@ 1 3 -103.423509953722117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5372 % Double Excitation Contribution (+/-): 0.1302 % / 0.3327 % ||T1||/||T2|| : 14.6648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.540054 | | 5 5 | 1 2 | 26 | | 0.818219 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.023063 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.014718 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.015182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6324 % Double Excitation Contribution (+/-): 0.3045 % / 1.0631 % ||T1||/||T2|| : 8.4923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.809380 | | 5 5 | 1 2 | 26 | | 0.552540 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.051643 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.024810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7724 % Double Excitation Contribution (+/-): 0.3405 % / 0.8871 % ||T1||/||T2|| : 8.9699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.203175 | | 1 1 | 2 3 | 12 | | 0.966964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.038081 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.023011 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.024151 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.024451 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.024151 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.024451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022160 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.7178780159 19.5344545071 2 0.7604950915 20.6941241250 3 1.3814833756 37.5920749132 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.662384026040016 @@ 2 2 -103.619766950443761 @@ 2 3 -102.998778666356685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7406 % Double Excitation Contribution : 3.2594 % ||T1||/||T2|| : 5.4480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.977359 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.043651 | | 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.042426 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.040435 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.039090 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.057650 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.042258 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.039395 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039335 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2111 % Double Excitation Contribution : 3.7889 % ||T1||/||T2|| : 5.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.976196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.057160 | | 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.071912 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.070159 | | 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.042403 | | 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.042355 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.041699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0136 % Double Excitation Contribution : 6.9864 % ||T1||/||T2|| : 3.6488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.915013 | | 6 5 | 2 2 | 17 | | -0.251538 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.089842 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.074488 | | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.124728 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.062467 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.081204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192887 Printed all double excitations greater than 0.052864 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.6175532011 16.8044774242 2 0.7415055144 20.1773914464 3 1.3596776409 36.9987106882 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.762708840897716 @@ 2 2 -103.638756527548864 @@ 2 3 -103.020584401059850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3626 % Double Excitation Contribution (+/-): 0.1080 % / 0.5294 % ||T1||/||T2|| : 12.4852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.233188 | | 6 5 | 1 2 | 16 | | 0.959170 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017889 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.017325 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017121 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.017573 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018424 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.022191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9401 % Double Excitation Contribution (+/-): 0.2311 % / 0.8289 % ||T1||/||T2|| : 9.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.964424 | | 6 5 | 1 2 | 16 | | 0.224168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.028380 | | 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.033323 | | 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.021916 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.024627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3340 % Double Excitation Contribution (+/-): 0.3097 % / 1.3563 % ||T1||/||T2|| : 7.6826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.723028 | | 1 2 | 2 1 | 8 | | 0.266459 | | 6 5 | 2 2 | 17 | | 0.600282 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.028462 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.032704 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (+) 476 | -0.029465 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.063682 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.029585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025815 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.7178780160 19.5344545094 2 0.7604950917 20.6941241299 3 1.3814833757 37.5920749158 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.662384025955902 @@ 3 2 -103.619766950266438 @@ 3 3 -102.998778666261984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7406 % Double Excitation Contribution : 3.2594 % ||T1||/||T2|| : 5.4480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.977359 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.043651 | | 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.042426 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.040435 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.039090 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.039395 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039335 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.057650 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.042258 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2111 % Double Excitation Contribution : 3.7889 % ||T1||/||T2|| : 5.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.976196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.057160 | | 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.042403 | | 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.071912 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.070159 | | 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.042355 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.041699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0136 % Double Excitation Contribution : 6.9864 % ||T1||/||T2|| : 3.6488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.915013 | | 7 5 | 2 2 | 17 | | -0.251538 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.089842 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.074488 | | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.124728 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.062467 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.081204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192887 Printed all double excitations greater than 0.052864 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.6175532011 16.8044774248 2 0.7415055146 20.1773914518 3 1.3596776410 36.9987106902 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.762708840875845 @@ 3 2 -103.638756527350395 @@ 3 3 -103.020584400989264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3626 % Double Excitation Contribution (+/-): 0.1080 % / 0.5294 % ||T1||/||T2|| : 12.4852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.233188 | | 7 5 | 1 2 | 16 | | 0.959170 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017889 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.017325 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.017573 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018424 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017121 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.022191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9401 % Double Excitation Contribution (+/-): 0.2311 % / 0.8289 % ||T1||/||T2|| : 9.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.964424 | | 7 5 | 1 2 | 16 | | 0.224168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.028380 | | 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.021916 | | 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.033323 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.024627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3340 % Double Excitation Contribution (+/-): 0.3097 % / 1.3563 % ||T1||/||T2|| : 7.6826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.723028 | | 1 3 | 2 1 | 9 | | 0.266459 | | 7 5 | 2 2 | 17 | | 0.600282 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.028462 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.032704 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 476 | -0.029465 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.063682 | | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.029585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025815 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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 1.2502462816 34.0209319256 2 1.2567894159 34.1989796675 3 1.3700826258 37.2818447309 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.130015760365225 @@ 4 2 -103.123472626045427 @@ 4 3 -103.010179416130171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.0209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4164 % Double Excitation Contribution : 3.5836 % ||T1||/||T2|| : 5.1870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694284 | | 3 2 | 1 1 | 4 | | 0.694284 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043161 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.045476 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.045476 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196384 Printed all double excitations greater than 0.037861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2576 % Double Excitation Contribution : 3.7424 % ||T1||/||T2|| : 5.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693746 | | 3 2 | 1 1 | 4 | | 0.693746 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043517 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.045730 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.045730 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.043517 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.038921 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.038921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196222 Printed all double excitations greater than 0.038691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7013 % Double Excitation Contribution : 99.2987 % ||T1||/||T2|| : 0.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.072761 | | 8 5 | 1 2 | 9 | | 0.038790 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.725458 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.583644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.016748 Printed all double excitations greater than 0.199297 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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 1.2340713536 33.5807897441 2 1.2587448982 34.2521910467 3 1.3397935034 36.4576357824 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.146190688403749 @@ 4 2 -103.121517143778647 @@ 4 3 -103.040468538583553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.5808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9175 % Double Excitation Contribution (+/-): 0.2387 % / 0.8439 % ||T1||/||T2|| : 9.5591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703117 | | 3 2 | 1 1 | 4 | | 0.703117 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022300 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.023518 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.023518 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7964 % Double Excitation Contribution (+/-): 0.2465 % / 0.9572 % ||T1||/||T2|| : 9.0599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.702834 | | 3 2 | 1 1 | 4 | | 0.702834 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022263 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.023368 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.023368 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.022263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0637 % Double Excitation Contribution (+/-): 4.5369 % / 95.3994 % ||T1||/||T2|| : 0.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.017815 | | 3 2 | 1 1 | 4 | | 0.017815 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.681318 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.548673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8751 Printed all single excitations greater than 0.005050 Printed all double excitations greater than 0.199936 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7885517603 21.4575849177 2 0.9073484778 24.6902080428 3 1.0102267726 27.4896688475 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -103.591710281707421 @@ 5 2 -103.472913564121527 @@ 5 3 -103.370035269391778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3613 % Double Excitation Contribution : 4.6387 % ||T1||/||T2|| : 4.5341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.303774 | | 5 1 | 1 3 | 13 | | 0.922751 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.110240 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107941 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.049898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9540 % Double Excitation Contribution : 4.0460 % ||T1||/||T2|| : 4.8699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.929602 | | 5 1 | 1 3 | 13 | | 0.292886 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.040684 | | 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.041043 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.040684 | | 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.041043 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.095804 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.049225 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.052009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.040229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8119 % Double Excitation Contribution : 4.1881 % ||T1||/||T2|| : 4.7830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.948171 | +-----------------------------------------------------------------------------+ | 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.082036 | | 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.073014 | | 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.073014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.195767 Printed all double excitations greater than 0.040930 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7145136126 19.4429044346 2 0.8840502109 24.0562299508 3 0.9659134450 26.2838418645 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -103.665748429399798 @@ 5 2 -103.496211831021199 @@ 5 3 -103.414348596995765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4101 % Double Excitation Contribution (+/-): 0.1119 % / 0.4780 % ||T1||/||T2|| : 12.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.532643 | | 5 1 | 1 3 | 13 | | 0.821320 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.025912 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.015808 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.019932 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.016959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6587 % Double Excitation Contribution (+/-): 0.2744 % / 1.0668 % ||T1||/||T2|| : 8.5765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.817754 | | 5 1 | 1 3 | 13 | | 0.541350 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.035534 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.024046 | | 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.024119 | | 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.032870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0599 % Double Excitation Contribution (+/-): 0.1386 % / 0.8015 % ||T1||/||T2|| : 10.2652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.207028 | | 1 5 | 2 2 | 31 | | 0.968065 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.019888 | | 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.024345 | | 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.024345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019391 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6648868503 18.0924915399 2 0.7637970258 20.7839743268 3 1.3166203038 35.8270609466 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -103.715375191652058 @@ 6 2 -103.616465016184677 @@ 6 3 -103.063641738113617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3863 % Double Excitation Contribution : 3.6137 % ||T1||/||T2|| : 5.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.956870 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.045222 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053111 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053347 | | 5 1 2 1 | 4 1 1 3 | 13 11 | 825 | 0.039506 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.077551 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.040305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9160 % Double Excitation Contribution : 3.0840 % ||T1||/||T2|| : 5.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.968949 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.037944 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.038553 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.038001 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.037785 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.064329 | | 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.044873 | | 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.037449 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.046682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7716 % Double Excitation Contribution : 5.2284 % ||T1||/||T2|| : 4.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.958061 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.057105 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.067594 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.087837 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.097921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194701 Printed all double excitations greater than 0.045731 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6162586228 16.7692501587 2 0.7548110110 20.5394524264 3 1.3027953209 35.4508640249 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -103.764003419124208 @@ 6 2 -103.625451030954935 @@ 6 3 -103.077466721023498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1692 % Double Excitation Contribution (+/-): 0.1648 % / 0.6660 % ||T1||/||T2|| : 10.9256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.208305 | | 6 1 | 1 3 | 7 | | 0.959828 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020010 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.018383 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.023633 | | 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.030702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1815 % Double Excitation Contribution (+/-): 0.1371 % / 0.6814 % ||T1||/||T2|| : 11.0081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.972421 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.018925 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.019446 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.019396 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.019044 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021699 | | 6 5 1 5 | 3 4 3 2 | 9 29 | (-) 1181 | 0.019278 | | 6 5 1 5 | 1 5 2 2 | 4 30 | (-) 1196 | -0.018385 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.028828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5299 % Double Excitation Contribution (+/-): 0.2869 % / 1.1832 % ||T1||/||T2|| : 8.1868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.972272 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.043457 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.031735 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.045867 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.036153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024249 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6648868504 18.0924915422 2 0.7637970259 20.7839743291 3 1.3166203040 35.8270609499 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -103.715375191565542 @@ 7 2 -103.616465016099170 @@ 7 3 -103.063641737993208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3863 % Double Excitation Contribution : 3.6137 % ||T1||/||T2|| : 5.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.956870 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.045222 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053111 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053347 | | 5 1 3 1 | 3 1 1 3 | 13 11 | 1005 | 0.039506 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.077551 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.040305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9160 % Double Excitation Contribution : 3.0840 % ||T1||/||T2|| : 5.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.968949 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.037785 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.038553 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.038001 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.037944 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.064329 | | 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.044873 | | 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.037449 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.046682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7716 % Double Excitation Contribution : 5.2284 % ||T1||/||T2|| : 4.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.958061 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.057105 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.067594 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.087837 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.097921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194701 Printed all double excitations greater than 0.045731 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6162586229 16.7692501597 2 0.7548110111 20.5394524287 3 1.3027953210 35.4508640278 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -103.764003419087175 @@ 7 2 -103.625451030867595 @@ 7 3 -103.077466720917130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1692 % Double Excitation Contribution (+/-): 0.1648 % / 0.6660 % ||T1||/||T2|| : 10.9256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.208305 | | 7 1 | 1 3 | 7 | | 0.959828 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020010 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.018383 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.023633 | | 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.030702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1815 % Double Excitation Contribution (+/-): 0.1371 % / 0.6814 % ||T1||/||T2|| : 11.0081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.972421 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.019044 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.019446 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.019396 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.018925 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021699 | | 7 5 1 5 | 3 4 3 2 | 9 29 | (-) 1361 | 0.019278 | | 7 5 1 5 | 1 5 2 2 | 4 30 | (-) 1376 | -0.018385 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.028828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5299 % Double Excitation Contribution (+/-): 0.2869 % / 1.1832 % ||T1||/||T2|| : 8.1868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.972272 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.043457 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.031735 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.045867 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.036153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024249 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1585053271 31.5245335659 2 1.1623152481 31.6282067880 3 1.4284198376 38.8692810138 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.221756714826768 @@ 8 2 -103.217946793900737 @@ 8 3 -102.951842204368987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0160 % Double Excitation Contribution : 3.9840 % ||T1||/||T2|| : 4.9092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.685712 | | 7 2 | 1 1 | 4 | | 0.685712 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.041268 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.062462 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.041268 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.062462 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.045714 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.045714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2091 % Double Excitation Contribution : 2.7909 % ||T1||/||T2|| : 5.9018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.688486 | | 7 2 | 1 1 | 4 | | -0.688486 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.045374 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.038551 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.045374 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.038551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197189 Printed all double excitations greater than 0.033412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0151 % Double Excitation Contribution : 99.9849 % ||T1||/||T2|| : 0.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.008403 | | 7 2 | 1 1 | 4 | | -0.008403 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.411463 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.512612 | | 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.411463 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.512612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.002458 Printed all double excitations greater than 0.199985 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1353106008 30.8933729557 2 1.1573198493 31.4922750730 3 1.3577401301 36.9459883367 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.244951441170798 @@ 8 2 -103.222942192666153 @@ 8 3 -103.022521911887935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1836 % Double Excitation Contribution (+/-): 0.1914 % / 0.6250 % ||T1||/||T2|| : 11.0220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.690071 | | 7 2 | 1 1 | 4 | | 0.690071 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.022508 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.019072 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.022508 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.019072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6933 % Double Excitation Contribution (+/-): 0.2630 % / 1.0437 % ||T1||/||T2|| : 8.6906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.693155 | | 7 2 | 1 1 | 4 | | 0.693155 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.034740 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.034740 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.023036 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.023036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4834 % Double Excitation Contribution (+/-): 0.5095 % / 97.0072 % ||T1||/||T2|| : 0.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.138524 | | 8 1 | 1 3 | 3 | | -0.073393 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.640692 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.640692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9195 Printed all single excitations greater than 0.031517 Printed all double excitations greater than 0.197501 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -104.3802620419600515 Iter. 1: Coupled cluster CC3 energy : -104.3835033604014626 Iter. 2: Coupled cluster CC3 energy : -104.3836299802221390 Iter. 3: Coupled cluster CC3 energy : -104.3836890840684219 Iter. 4: Coupled cluster CC3 energy : -104.3836906625223122 Iter. 5: Coupled cluster CC3 energy : -104.3836901326904183 Iter. 6: Coupled cluster CC3 energy : -104.3836901293147861 CC3 energy converged to within 0.10D-07 is -104.383690129315 Final 2-norm of the CC vector function: 2.91821835D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.1632716507 Total RSTAR energy: -104.3802620420 Total CC3 energy: -104.3836901293 +--------------------------------------------+ ! 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: 1995 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= 1.011547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8328139993 22.6620217101 2 0.9183745549 24.9902428628 3 1.0119207710 27.5357648898 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.550876130025244 @@ 1 2 -103.465315574387830 @@ 1 3 -103.371769358311923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0836 % Double Excitation Contribution : 3.9164 % ||T1||/||T2|| : 4.9531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.967154 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.077806 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.076913 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.040255 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039823 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.040255 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039823 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2861 % Double Excitation Contribution : 4.7139 % ||T1||/||T2|| : 4.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.953981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.098400 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.074933 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.066752 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.043683 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.043683 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195229 Printed all double excitations greater than 0.043423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4894 % Double Excitation Contribution : 4.5106 % ||T1||/||T2|| : 4.6011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.967410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.057938 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.054363 | | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.062338 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.062338 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.049600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042477 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= 1.011921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832814 22.662032 2 0.918375 24.990251 3 1.011921 27.535773 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 -103.371769048812709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0836 % Double Excitation Contribution : 3.9164 % ||T1||/||T2|| : 4.9531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.967154 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.077806 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.076913 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.040255 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039823 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.040255 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039823 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2861 % Double Excitation Contribution : 4.7139 % ||T1||/||T2|| : 4.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.953981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.098400 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.074933 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.066752 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.043683 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.043683 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195229 Printed all double excitations greater than 0.043423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4894 % Double Excitation Contribution : 4.5106 % ||T1||/||T2|| : 4.6011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.967410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.057938 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.054363 | | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.062338 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.062338 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.049600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042477 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= 0.918375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832773 22.660911 2 0.918369 24.990104 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -103.465320669097039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0960 % Double Excitation Contribution : 3.9040 % ||T1||/||T2|| : 4.9614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.967203 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.077658 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.076707 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.040134 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039777 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.040134 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039777 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196057 Printed all double excitations greater than 0.039517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3044 % Double Excitation Contribution : 4.6956 % ||T1||/||T2|| : 4.5052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.954067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.098162 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.074699 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.066658 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.043585 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.043585 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195248 Printed all double excitations greater than 0.043339 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.832773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832739 22.659985 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -103.550950964408472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1069 % Double Excitation Contribution : 3.8931 % ||T1||/||T2|| : 4.9686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.967261 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.077515 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.076522 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.040034 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039741 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.040034 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039741 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039462 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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= 0.956752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7137994458 19.4234709679 2 0.8815491285 23.9881720364 3 0.9579547293 26.0672741957 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.669890683536948 @@ 1 2 -103.502141000785826 @@ 1 3 -103.425735399977924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4865 % Double Excitation Contribution (+/-): 0.1505 % / 0.3629 % ||T1||/||T2|| : 13.9197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.539400 | | 5 5 | 1 2 | 26 | | 0.818121 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.025459 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015042 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3625 % Double Excitation Contribution (+/-): 0.3596 % / 1.2779 % ||T1||/||T2|| : 7.7504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.805624 | | 5 5 | 1 2 | 26 | | 0.554912 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.057849 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.028308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5261 % Double Excitation Contribution (+/-): 0.4217 % / 1.0522 % ||T1||/||T2|| : 8.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.210460 | | 1 1 | 2 3 | 12 | | 0.964336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.042186 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.025542 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.028540 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.028462 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.028540 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.028462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024281 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= 0.957955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713800 19.423498 2 0.881551 23.988226 3 0.957957 26.067324 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -103.425733572623201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4865 % Double Excitation Contribution (+/-): 0.1505 % / 0.3629 % ||T1||/||T2|| : 13.9197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.539400 | | 5 5 | 1 2 | 26 | | 0.818121 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.025459 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015042 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3625 % Double Excitation Contribution (+/-): 0.3596 % / 1.2779 % ||T1||/||T2|| : 7.7504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.805623 | | 5 5 | 1 2 | 26 | | 0.554914 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.057849 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.028308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5261 % Double Excitation Contribution (+/-): 0.4217 % / 1.0522 % ||T1||/||T2|| : 8.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.210461 | | 1 1 | 2 3 | 12 | | 0.964336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.042186 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.025542 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.028540 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.028462 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.028540 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.028462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024281 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= 0.881551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713760 19.422398 2 0.881548 23.988129 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -103.502142594646159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4875 % Double Excitation Contribution (+/-): 0.1501 % / 0.3624 % ||T1||/||T2|| : 13.9328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.539419 | | 5 5 | 1 2 | 26 | | 0.818119 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.025416 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015037 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3681 % Double Excitation Contribution (+/-): 0.3585 % / 1.2734 % ||T1||/||T2|| : 7.7640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.805681 | | 5 5 | 1 2 | 26 | | 0.554875 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.057705 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.028233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025549 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.713760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713683 19.420296 Converged root to diff. 0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -103.670007343105738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4897 % Double Excitation Contribution (+/-): 0.1491 % / 0.3612 % ||T1||/||T2|| : 13.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.539407 | | 5 5 | 1 2 | 26 | | 0.818151 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.025304 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015025 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014287 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 1.381483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7192949500 19.5730112441 2 0.7622213923 20.7410991584 3 1.3767395881 37.4629898880 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.664395179339877 @@ 2 2 -103.621468737034363 @@ 2 3 -103.006950541246482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2877 % Double Excitation Contribution : 3.7123 % ||T1||/||T2|| : 5.0929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.975272 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.048942 | | 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043858 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.044922 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.042911 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.064105 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044270 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.044374 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.041418 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.059110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5640 % Double Excitation Contribution : 4.4360 % ||T1||/||T2|| : 4.6414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.972380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.064070 | | 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.079014 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.077859 | | 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043778 | | 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.046748 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6169 % Double Excitation Contribution : 21.3831 % ||T1||/||T2|| : 1.9174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.786594 | | 6 5 | 2 2 | 17 | | -0.375282 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.335532 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.132192 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.143196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.177332 Printed all double excitations greater than 0.092484 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= 1.376740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719292 19.572927 2 0.762217 20.740969 3 1.376756 37.463439 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -103.006934035737231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2877 % Double Excitation Contribution : 3.7123 % ||T1||/||T2|| : 5.0929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.975272 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.048941 | | 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043858 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.044922 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.042911 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.064105 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044270 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.044374 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.041418 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.059110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5640 % Double Excitation Contribution : 4.4360 % ||T1||/||T2|| : 4.6414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.972382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.064070 | | 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.079014 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.077859 | | 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043778 | | 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.046749 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6169 % Double Excitation Contribution : 21.3831 % ||T1||/||T2|| : 1.9174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.786594 | | 6 5 | 2 2 | 17 | | -0.375282 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.335532 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.132192 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.143196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.177332 Printed all double excitations greater than 0.092484 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= 0.762217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719068 19.566835 2 0.761905 20.732487 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= 0.761905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719068 19.566832 2 0.761905 20.732482 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -103.621785426283523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3598 % Double Excitation Contribution : 3.6402 % ||T1||/||T2|| : 5.1450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.975685 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.047968 | | 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043712 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.044053 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.042349 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.063098 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044053 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.043580 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.041186 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6800 % Double Excitation Contribution : 4.3200 % ||T1||/||T2|| : 4.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.973188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.062638 | | 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.077584 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.076540 | | 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043589 | | 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.045938 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041569 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.719068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719057 19.566531 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -103.664633319340325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3637 % Double Excitation Contribution : 3.6363 % ||T1||/||T2|| : 5.1479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.975705 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.047920 | | 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043700 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.044010 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.042318 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.063048 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044041 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.043542 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.041172 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196330 Printed all double excitations greater than 0.038138 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 1.359678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6195498459 16.8588088945 2 0.7432730630 20.2254888905 3 1.3561875640 36.9037408641 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.764140283395946 @@ 2 2 -103.640417066303200 @@ 2 3 -103.027502565341209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2860 % Double Excitation Contribution (+/-): 0.1217 % / 0.5923 % ||T1||/||T2|| : 11.7926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.230958 | | 6 5 | 1 2 | 16 | | 0.958995 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019718 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.019122 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017841 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.019577 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019304 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7499 % Double Excitation Contribution (+/-): 0.2762 % / 0.9739 % ||T1||/||T2|| : 8.8878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.964462 | | 6 5 | 1 2 | 16 | | 0.219756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031984 | | 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.037044 | | 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022780 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.023058 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8375 % Double Excitation Contribution (+/-): 0.6039 % / 2.5586 % ||T1||/||T2|| : 5.5336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.661756 | | 1 2 | 2 1 | 8 | | 0.254665 | | 6 5 | 2 2 | 17 | | 0.659270 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 2 2 1 2 | 8 27 | (+) 476 | -0.056327 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.101102 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.043179 | | 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035567 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= 1.356188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619546 16.858704 2 0.743267 20.225314 3 1.356186 36.903698 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -103.027504153981326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2860 % Double Excitation Contribution (+/-): 0.1217 % / 0.5923 % ||T1||/||T2|| : 11.7926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.230957 | | 6 5 | 1 2 | 16 | | 0.958996 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019718 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.019122 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017841 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.019577 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019304 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7499 % Double Excitation Contribution (+/-): 0.2762 % / 0.9739 % ||T1||/||T2|| : 8.8878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.964461 | | 6 5 | 1 2 | 16 | | 0.219758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031984 | | 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.037044 | | 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022780 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.023058 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8375 % Double Excitation Contribution (+/-): 0.6039 % / 2.5586 % ||T1||/||T2|| : 5.5336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.661756 | | 1 2 | 2 1 | 8 | | 0.254665 | | 6 5 | 2 2 | 17 | | 0.659272 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 2 2 1 2 | 8 27 | (+) 476 | -0.056327 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.101102 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.043179 | | 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035567 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= 0.743267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619259 16.850882 2 0.743016 20.218502 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= 0.743016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619258 16.850877 2 0.743016 20.218493 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -103.640674143724837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2986 % Double Excitation Contribution (+/-): 0.1193 % / 0.5822 % ||T1||/||T2|| : 11.8981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.231349 | | 6 5 | 1 2 | 16 | | 0.959019 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019371 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.018768 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017760 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.019275 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019209 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.023965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7834 % Double Excitation Contribution (+/-): 0.2682 % / 0.9484 % ||T1||/||T2|| : 9.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.964434 | | 6 5 | 1 2 | 16 | | 0.220602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031249 | | 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.036294 | | 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022664 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.022606 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022060 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619214 16.849667 Converged root to diff. 0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -103.764476229169688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3004 % Double Excitation Contribution (+/-): 0.1189 % / 0.5807 % ||T1||/||T2|| : 11.9139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.231336 | | 6 5 | 1 2 | 16 | | 0.959040 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019326 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.018724 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017745 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.019233 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019194 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.023920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016728 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 1.381483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7192949500 19.5730112436 2 0.7622213923 20.7410991579 3 1.3767395881 37.4629898885 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.664395179356973 @@ 3 2 -103.621468737051998 @@ 3 3 -103.006950541229372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2877 % Double Excitation Contribution : 3.7123 % ||T1||/||T2|| : 5.0929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.975272 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.048942 | | 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043858 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.044922 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.042911 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.044374 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.041418 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.064105 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044270 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.059110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5640 % Double Excitation Contribution : 4.4360 % ||T1||/||T2|| : 4.6414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.972380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.064070 | | 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043778 | | 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.079014 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.077859 | | 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.046748 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6169 % Double Excitation Contribution : 21.3831 % ||T1||/||T2|| : 1.9174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.786594 | | 7 5 | 2 2 | 17 | | -0.375282 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.335532 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.132192 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.143196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.177332 Printed all double excitations greater than 0.092484 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= 1.376740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719292 19.572927 2 0.762217 20.740969 3 1.376756 37.463439 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -103.006934035719937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2877 % Double Excitation Contribution : 3.7123 % ||T1||/||T2|| : 5.0929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.975272 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.048941 | | 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043858 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.044922 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.042911 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.044374 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.041418 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.064105 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044270 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.059110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5640 % Double Excitation Contribution : 4.4360 % ||T1||/||T2|| : 4.6414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.972382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.064070 | | 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043778 | | 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.079014 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.077859 | | 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.046749 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6169 % Double Excitation Contribution : 21.3831 % ||T1||/||T2|| : 1.9174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.786594 | | 7 5 | 2 2 | 17 | | -0.375282 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.335532 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.132192 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.143196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.177332 Printed all double excitations greater than 0.092484 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= 0.762217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719068 19.566835 2 0.761905 20.732487 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= 0.761905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719068 19.566832 2 0.761905 20.732482 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -103.621785426273831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3598 % Double Excitation Contribution : 3.6402 % ||T1||/||T2|| : 5.1450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.975685 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.047968 | | 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043712 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.044053 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.042349 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.043580 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.041186 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.063098 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044053 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6800 % Double Excitation Contribution : 4.3200 % ||T1||/||T2|| : 4.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.973188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.062638 | | 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043589 | | 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.077584 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.076540 | | 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.045938 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041569 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.719068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719057 19.566531 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -103.664633319342258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3637 % Double Excitation Contribution : 3.6363 % ||T1||/||T2|| : 5.1479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.975705 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.047920 | | 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043700 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.044010 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.042318 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.043542 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.041172 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.063048 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044041 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196330 Printed all double excitations greater than 0.038138 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 1.359678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6195498459 16.8588088945 2 0.7432730630 20.2254888899 3 1.3561875640 36.9037408641 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.764140283398419 @@ 3 2 -103.640417066324588 @@ 3 3 -103.027502565340157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2860 % Double Excitation Contribution (+/-): 0.1217 % / 0.5923 % ||T1||/||T2|| : 11.7926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.230958 | | 7 5 | 1 2 | 16 | | 0.958995 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019718 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.019122 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.019577 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019304 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017841 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7499 % Double Excitation Contribution (+/-): 0.2762 % / 0.9739 % ||T1||/||T2|| : 8.8878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.964462 | | 7 5 | 1 2 | 16 | | 0.219756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031984 | | 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022780 | | 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.037044 | | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.023058 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8375 % Double Excitation Contribution (+/-): 0.6039 % / 2.5586 % ||T1||/||T2|| : 5.5336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.661756 | | 1 3 | 2 1 | 9 | | 0.254665 | | 7 5 | 2 2 | 17 | | 0.659270 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 476 | -0.056327 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.101102 | | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.043179 | | 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035567 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= 1.356188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619546 16.858704 2 0.743267 20.225314 3 1.356186 36.903698 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -103.027504153980331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2860 % Double Excitation Contribution (+/-): 0.1217 % / 0.5923 % ||T1||/||T2|| : 11.7926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.230957 | | 7 5 | 1 2 | 16 | | 0.958996 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019718 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.019122 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.019577 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019304 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017841 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7499 % Double Excitation Contribution (+/-): 0.2762 % / 0.9739 % ||T1||/||T2|| : 8.8878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.964461 | | 7 5 | 1 2 | 16 | | 0.219758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031984 | | 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022780 | | 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.037044 | | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.023058 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8375 % Double Excitation Contribution (+/-): 0.6039 % / 2.5586 % ||T1||/||T2|| : 5.5336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.661756 | | 1 3 | 2 1 | 9 | | 0.254665 | | 7 5 | 2 2 | 17 | | 0.659272 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 476 | -0.056327 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.101102 | | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.043179 | | 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035567 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= 0.743267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619259 16.850882 2 0.743016 20.218502 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= 0.743016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619258 16.850877 2 0.743016 20.218493 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -103.640674143716225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2986 % Double Excitation Contribution (+/-): 0.1193 % / 0.5822 % ||T1||/||T2|| : 11.8981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.231349 | | 7 5 | 1 2 | 16 | | 0.959019 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019371 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.018768 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.019275 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019209 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017760 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.023965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7834 % Double Excitation Contribution (+/-): 0.2682 % / 0.9484 % ||T1||/||T2|| : 9.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.964434 | | 7 5 | 1 2 | 16 | | 0.220602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031249 | | 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022664 | | 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.036294 | | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.022606 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022060 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619214 16.849667 Converged root to diff. 0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -103.764476229168977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3004 % Double Excitation Contribution (+/-): 0.1189 % / 0.5807 % ||T1||/||T2|| : 11.9139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.231336 | | 7 5 | 1 2 | 16 | | 0.959040 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019326 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.018724 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.019233 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019194 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017745 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.023920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016728 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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= 1.370083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2507365004 34.0342714576 2 1.2573741796 34.2148918970 3 1.2929444313 35.1828076836 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.132953628923133 @@ 4 2 -103.126315949704932 @@ 4 3 -103.090745697965247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6154 % Double Excitation Contribution : 4.3846 % ||T1||/||T2|| : 4.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.691396 | | 3 2 | 1 1 | 4 | | 0.691396 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048438 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051565 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.051565 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.048438 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.046212 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.046212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3800 % Double Excitation Contribution : 4.6200 % ||T1||/||T2|| : 4.5437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.690576 | | 3 2 | 1 1 | 4 | | 0.690576 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048667 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051681 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.051681 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.048667 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.053243 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.053243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5297 % Double Excitation Contribution : 99.4703 % ||T1||/||T2|| : 0.0730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.017677 | | 3 2 | 1 1 | 4 | | -0.017677 | | 4 1 | 1 3 | 3 | | -0.058926 | | 8 5 | 1 2 | 9 | | 0.034527 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.708440 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.617394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.014557 Printed all double excitations greater than 0.199470 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= 1.292944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.250721 34.033845 2 1.257360 34.214508 3 1.294655 35.229342 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= 1.294655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.250722 34.033875 2 1.257361 34.214537 3 1.294617 35.228328 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.089072851778027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6378 % Double Excitation Contribution : 4.3622 % ||T1||/||T2|| : 4.6823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.691477 | | 3 2 | 1 1 | 4 | | 0.691477 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048291 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051406 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.051406 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.048291 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.045879 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4045 % Double Excitation Contribution : 4.5955 % ||T1||/||T2|| : 4.5564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.690665 | | 3 2 | 1 1 | 4 | | 0.690665 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048523 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051523 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.051523 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.048523 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.052821 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.052821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195350 Printed all double excitations greater than 0.042874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5306 % Double Excitation Contribution : 99.4694 % ||T1||/||T2|| : 0.0730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.017276 | | 3 2 | 1 1 | 4 | | -0.017276 | | 4 1 | 1 3 | 3 | | -0.059175 | | 8 5 | 1 2 | 9 | | 0.034634 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.709040 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.616285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.014569 Printed all double excitations greater than 0.199469 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= 1.257361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.250714 34.033661 2 1.257354 34.214330 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.126336608099308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6468 % Double Excitation Contribution : 4.3532 % ||T1||/||T2|| : 4.6874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.691509 | | 3 2 | 1 1 | 4 | | 0.691509 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048222 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051330 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.051330 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.048222 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.045746 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195598 Printed all double excitations greater than 0.041729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4152 % Double Excitation Contribution : 4.5848 % ||T1||/||T2|| : 4.5619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.690704 | | 3 2 | 1 1 | 4 | | 0.690704 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048456 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051447 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.051447 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.048456 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.052633 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.052633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195361 Printed all double excitations greater than 0.042824 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.250714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.250712 34.033608 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.132978028748767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6479 % Double Excitation Contribution : 4.3521 % ||T1||/||T2|| : 4.6880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.691513 | | 3 2 | 1 1 | 4 | | 0.691513 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048219 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051323 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.051323 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.048219 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.045733 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041723 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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= 1.339794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2349229993 33.6039642035 2 1.2590560862 34.2606589037 3 1.2635681605 34.3834386904 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.148767130020843 @@ 4 2 -103.124634043107534 @@ 4 3 -103.120121968829750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6658 % Double Excitation Contribution (+/-): 0.3014 % / 1.0328 % ||T1||/||T2|| : 8.5996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702218 | | 3 2 | 1 1 | 4 | | 0.702218 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.024865 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026472 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.026472 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.024865 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.024249 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.024249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2918 % Double Excitation Contribution (+/-): 0.3031 % / 1.4051 % ||T1||/||T2|| : 7.5856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701037 | | 3 2 | 1 1 | 4 | | 0.701037 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.035039 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026432 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.026432 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.035808 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.035808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0307 % Double Excitation Contribution (+/-): 3.9270 % / 93.0423 % ||T1||/||T2|| : 0.1768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.123099 | | 3 2 | 1 1 | 4 | | 0.123099 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.663663 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.580267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8986 Printed all single excitations greater than 0.034818 Printed all double excitations greater than 0.196946 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= 1.263568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.234900 33.603330 2 1.259057 34.260678 3 1.265204 34.427951 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= 1.265204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.234902 33.603398 2 1.259059 34.260741 3 1.265170 34.427020 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.118520401046069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6725 % Double Excitation Contribution (+/-): 0.2998 % / 1.0277 % ||T1||/||T2|| : 8.6216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702242 | | 3 2 | 1 1 | 4 | | 0.702242 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.024798 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026393 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.026393 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.024798 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.024060 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.024060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3780 % Double Excitation Contribution (+/-): 0.3025 % / 1.3195 % ||T1||/||T2|| : 7.7878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701344 | | 3 2 | 1 1 | 4 | | 0.701344 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.028025 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026359 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.026359 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.034111 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.034111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8105 % Double Excitation Contribution (+/-): 3.9751 % / 94.2144 % ||T1||/||T2|| : 0.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.095143 | | 3 2 | 1 1 | 4 | | 0.095143 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.668420 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.582299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8966 Printed all single excitations greater than 0.026911 Printed all double excitations greater than 0.198181 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= 1.259059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.234893 33.603145 2 1.259050 34.260492 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.124640194938650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6725 % Double Excitation Contribution (+/-): 0.2998 % / 1.0277 % ||T1||/||T2|| : 8.6216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702242 | | 3 2 | 1 1 | 4 | | 0.702242 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.024798 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026393 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.026393 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.024798 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.024060 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.024060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3780 % Double Excitation Contribution (+/-): 0.3025 % / 1.3195 % ||T1||/||T2|| : 7.7878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701344 | | 3 2 | 1 1 | 4 | | 0.701344 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.028025 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026359 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.026359 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.034111 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.034111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025472 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.234893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.234890 33.603063 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.148800265656973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6744 % Double Excitation Contribution (+/-): 0.2992 % / 1.0263 % ||T1||/||T2|| : 8.6279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702249 | | 3 2 | 1 1 | 4 | | 0.702249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.024777 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026367 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.026367 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.024777 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.024035 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.024035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023027 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.010227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7887863255 21.4639677620 2 0.9077228858 24.7003962017 3 1.0105646081 27.4988618202 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -103.594903803843636 @@ 5 2 -103.475967243512670 @@ 5 3 -103.373125521208493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6762 % Double Excitation Contribution : 5.3238 % ||T1||/||T2|| : 4.2171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.305253 | | 5 1 | 1 3 | 13 | | 0.918704 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.119400 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.118125 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194603 Printed all double excitations greater than 0.046147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2772 % Double Excitation Contribution : 4.7228 % ||T1||/||T2|| : 4.4916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.926347 | | 5 1 | 1 3 | 13 | | 0.290219 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.045504 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.045504 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.103640 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.053941 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.054647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195220 Printed all double excitations greater than 0.043464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0923 % Double Excitation Contribution : 4.9077 % ||T1||/||T2|| : 4.4018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.944265 | +-----------------------------------------------------------------------------+ | 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.089107 | | 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.082447 | | 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.082447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044307 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.010565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788786 21.463971 2 0.907723 24.700398 3 1.010565 27.498863 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -103.373125484652633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6762 % Double Excitation Contribution : 5.3238 % ||T1||/||T2|| : 4.2171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.305253 | | 5 1 | 1 3 | 13 | | 0.918704 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.119400 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.118125 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194603 Printed all double excitations greater than 0.046147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2772 % Double Excitation Contribution : 4.7228 % ||T1||/||T2|| : 4.4916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.926347 | | 5 1 | 1 3 | 13 | | 0.290220 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.045504 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.045504 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.103640 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.053941 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.054647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195220 Printed all double excitations greater than 0.043464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0923 % Double Excitation Contribution : 4.9077 % ||T1||/||T2|| : 4.4018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.944265 | +-----------------------------------------------------------------------------+ | 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.089107 | | 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.082447 | | 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.082447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044307 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.907723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788786 21.463951 2 0.907739 24.700822 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -103.475951603456750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6978 % Double Excitation Contribution : 5.3022 % ||T1||/||T2|| : 4.2261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.305273 | | 5 1 | 1 3 | 13 | | 0.918814 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.119105 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.117793 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194626 Printed all double excitations greater than 0.046053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2963 % Double Excitation Contribution : 4.7037 % ||T1||/||T2|| : 4.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.926419 | | 5 1 | 1 3 | 13 | | 0.290319 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.045373 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.045373 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.103403 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.053809 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.054554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043376 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.788786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788785 21.463919 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -103.594905591537085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7213 % Double Excitation Contribution : 5.2787 % ||T1||/||T2|| : 4.2361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.305210 | | 5 1 | 1 3 | 13 | | 0.918960 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.118783 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.117429 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194650 Printed all double excitations greater than 0.045951 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.965913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7162383971 19.4898382101 2 0.8849558907 24.0808747519 3 0.9671345298 26.3170692735 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -103.667451732189875 @@ 5 2 -103.498734238569426 @@ 5 3 -103.416555599499574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3178 % Double Excitation Contribution (+/-): 0.1297 % / 0.5525 % ||T1||/||T2|| : 12.0660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.533932 | | 5 1 | 1 3 | 13 | | 0.819608 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.029177 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017242 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.017037 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.017037 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.022742 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.017609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4004 % Double Excitation Contribution (+/-): 0.3253 % / 1.2742 % ||T1||/||T2|| : 7.8433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.817744 | | 5 1 | 1 3 | 13 | | 0.537740 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.039863 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028359 | | 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.026562 | | 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9176 % Double Excitation Contribution (+/-): 0.1547 % / 0.9276 % ||T1||/||T2|| : 9.5597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.210402 | | 1 5 | 2 2 | 31 | | 0.966592 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.021741 | | 6 6 1 5 | 3 2 3 2 | 9 17 | (-) 1383 | 0.021509 | | 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.028027 | | 7 7 1 5 | 3 2 3 2 | 9 17 | (-) 1743 | 0.021509 | | 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.028027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020808 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.967135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716240 19.489877 2 0.884958 24.080927 3 0.967136 26.317096 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -103.416554603627517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3178 % Double Excitation Contribution (+/-): 0.1297 % / 0.5525 % ||T1||/||T2|| : 12.0660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.533936 | | 5 1 | 1 3 | 13 | | 0.819605 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.029176 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017242 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.017037 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.017037 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.022742 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.017609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4004 % Double Excitation Contribution (+/-): 0.3253 % / 1.2742 % ||T1||/||T2|| : 7.8433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.817741 | | 5 1 | 1 3 | 13 | | 0.537744 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.039863 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028359 | | 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.026562 | | 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9176 % Double Excitation Contribution (+/-): 0.1547 % / 0.9277 % ||T1||/||T2|| : 9.5597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.210401 | | 1 5 | 2 2 | 31 | | 0.966592 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.021741 | | 6 6 1 5 | 3 2 3 2 | 9 17 | (-) 1383 | 0.021509 | | 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.028027 | | 7 7 1 5 | 3 2 3 2 | 9 17 | (-) 1743 | 0.021509 | | 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.028027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020808 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.884958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716197 19.488716 2 0.884962 24.081029 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -103.498728560073531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3199 % Double Excitation Contribution (+/-): 0.1293 % / 0.5508 % ||T1||/||T2|| : 12.0845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.533895 | | 5 1 | 1 3 | 13 | | 0.819651 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.029096 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017210 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.016998 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.016998 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.022677 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.017597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4065 % Double Excitation Contribution (+/-): 0.3242 % / 1.2693 % ||T1||/||T2|| : 7.8583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.817755 | | 5 1 | 1 3 | 13 | | 0.537779 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.039745 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028255 | | 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.026512 | | 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025247 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716123 19.486701 Converged root to diff. 0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -103.667567034742987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3244 % Double Excitation Contribution (+/-): 0.1284 % / 0.5471 % ||T1||/||T2|| : 12.1254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.533795 | | 5 1 | 1 3 | 13 | | 0.819759 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.028915 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017137 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.016912 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.016912 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.022521 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.017575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016439 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.316620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6667404960 18.1429318045 2 0.7649130329 20.8143424255 3 1.3158332249 35.8056434394 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -103.716949633332561 @@ 6 2 -103.618777096413083 @@ 6 3 -103.067856904400159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7658 % Double Excitation Contribution : 4.2342 % ||T1||/||T2|| : 4.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.953705 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.049686 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056894 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.061208 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.087697 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.044355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5006 % Double Excitation Contribution : 3.4994 % ||T1||/||T2|| : 5.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.966670 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.039601 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.042578 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.042234 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.039572 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070405 | | 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.048562 | | 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.038103 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.050984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1419 % Double Excitation Contribution : 6.8581 % ||T1||/||T2|| : 3.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.946264 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074097 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.094296 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.099603 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.109598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193020 Printed all double excitations greater than 0.052376 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.315833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666740 18.142909 2 0.764913 20.814335 3 1.315833 35.805636 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -103.067857167337237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7658 % Double Excitation Contribution : 4.2342 % ||T1||/||T2|| : 4.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.953705 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.049686 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056894 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.061208 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.087697 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.044355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5006 % Double Excitation Contribution : 3.4994 % ||T1||/||T2|| : 5.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.966670 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.039601 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.042578 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.042234 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.039572 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070405 | | 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.048562 | | 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.038103 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.050984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1419 % Double Excitation Contribution : 6.8581 % ||T1||/||T2|| : 3.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.946264 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074097 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.094296 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.099603 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.109598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193020 Printed all double excitations greater than 0.052376 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.764913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666441 18.134791 2 0.764827 20.811993 Converged root to diff. 0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -103.618863418168459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8664 % Double Excitation Contribution : 4.1336 % ||T1||/||T2|| : 4.8158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.954225 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.049086 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056366 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059739 | | 5 1 2 1 | 4 1 1 3 | 13 11 | 825 | 0.040892 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.085893 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.043727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5604 % Double Excitation Contribution : 3.4396 % ||T1||/||T2|| : 5.2984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.967020 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.039438 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.042027 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.041652 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.039395 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069533 | | 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.047940 | | 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.038052 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.050385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196530 Printed all double excitations greater than 0.037092 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.666441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666401 18.133692 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -103.717289190006085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8807 % Double Excitation Contribution : 4.1193 % ||T1||/||T2|| : 4.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.954303 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.048998 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056288 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059544 | | 5 1 2 1 | 4 1 1 3 | 13 11 | 825 | 0.040866 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.085646 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.043635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040592 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.302795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6183385805 16.8258486859 2 0.7560033404 20.5718973585 3 1.3024818045 35.4423328076 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -103.765351548811296 @@ 6 2 -103.627686788956652 @@ 6 3 -103.081208324855723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0262 % Double Excitation Contribution (+/-): 0.1953 % / 0.7785 % ||T1||/||T2|| : 10.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.210200 | | 6 1 | 1 3 | 7 | | 0.958558 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021467 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.020749 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.027070 | | 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.034640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0700 % Double Excitation Contribution (+/-): 0.1570 % / 0.7729 % ||T1||/||T2|| : 10.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.972552 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.019733 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.021390 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.021509 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.019930 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023982 | | 6 5 1 5 | 3 4 3 2 | 9 29 | (-) 1181 | 0.020633 | | 6 5 1 5 | 1 5 2 2 | 4 30 | (-) 1196 | -0.020117 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9181 % Double Excitation Contribution (+/-): 0.3581 % / 1.7238 % ||T1||/||T2|| : 6.8581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.962562 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.071441 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.037249 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.052051 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.041101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028858 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.302482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618338 16.825833 2 0.756003 20.571889 3 1.302481 35.442316 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -103.081208931912983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0262 % Double Excitation Contribution (+/-): 0.1953 % / 0.7785 % ||T1||/||T2|| : 10.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.210199 | | 6 1 | 1 3 | 7 | | 0.958559 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021467 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.020749 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.027070 | | 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.034640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0700 % Double Excitation Contribution (+/-): 0.1570 % / 0.7729 % ||T1||/||T2|| : 10.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.972552 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.019733 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.021390 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.021509 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.019930 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023982 | | 6 5 1 5 | 3 4 3 2 | 9 29 | (-) 1181 | 0.020633 | | 6 5 1 5 | 1 5 2 2 | 4 30 | (-) 1196 | -0.020117 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9181 % Double Excitation Contribution (+/-): 0.3581 % / 1.7238 % ||T1||/||T2|| : 6.8581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.962562 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.071441 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.037249 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.052051 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.041101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028858 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.756003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618022 16.817245 2 0.755897 20.569011 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.755897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618022 16.817241 2 0.755897 20.569009 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -103.627792921823399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0492 % Double Excitation Contribution (+/-): 0.1902 % / 0.7606 % ||T1||/||T2|| : 10.2065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.209763 | | 6 1 | 1 3 | 7 | | 0.958789 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021271 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.020365 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.026444 | | 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.033944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0863 % Double Excitation Contribution (+/-): 0.1540 % / 0.7597 % ||T1||/||T2|| : 10.4137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.972538 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.019655 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.021128 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.021222 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.019843 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023662 | | 6 5 1 5 | 3 4 3 2 | 9 29 | (-) 1181 | 0.020385 | | 6 5 1 5 | 1 5 2 2 | 4 30 | (-) 1196 | -0.019824 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.030951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019118 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.617962 16.815603 Converged root to diff. 0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -103.765728074963576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0538 % Double Excitation Contribution (+/-): 0.1892 % / 0.7570 % ||T1||/||T2|| : 10.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.209701 | | 6 1 | 1 3 | 7 | | 0.958830 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021233 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.020284 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.026322 | | 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.033807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019454 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.316620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6667404960 18.1429318045 2 0.7649130329 20.8143424257 3 1.3158332249 35.8056434385 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -103.716949633333087 @@ 7 2 -103.618777096405054 @@ 7 3 -103.067856904432304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7658 % Double Excitation Contribution : 4.2342 % ||T1||/||T2|| : 4.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.953705 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.049686 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056894 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.061208 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.087697 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.044355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5006 % Double Excitation Contribution : 3.4994 % ||T1||/||T2|| : 5.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.966670 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.039572 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.042578 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.042234 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.039601 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070405 | | 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.048562 | | 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.038103 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.050984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1419 % Double Excitation Contribution : 6.8581 % ||T1||/||T2|| : 3.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.946264 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074097 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.094296 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.099603 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.109598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193020 Printed all double excitations greater than 0.052376 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.315833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666740 18.142909 2 0.764913 20.814335 3 1.315833 35.805636 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -103.067857167369425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7658 % Double Excitation Contribution : 4.2342 % ||T1||/||T2|| : 4.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.953705 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.049686 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056894 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.061208 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.087697 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.044355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5006 % Double Excitation Contribution : 3.4994 % ||T1||/||T2|| : 5.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.966670 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.039572 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.042578 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.042234 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.039601 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070405 | | 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.048562 | | 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.038103 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.050984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1419 % Double Excitation Contribution : 6.8581 % ||T1||/||T2|| : 3.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.946264 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074097 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.094296 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.099603 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.109598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193020 Printed all double excitations greater than 0.052376 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.764913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666441 18.134791 2 0.764827 20.811993 Converged root to diff. 0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -103.618863418153211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8664 % Double Excitation Contribution : 4.1336 % ||T1||/||T2|| : 4.8158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.954225 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.049086 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056366 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059739 | | 5 1 3 1 | 3 1 1 3 | 13 11 | 1005 | 0.040892 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.085893 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.043727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5604 % Double Excitation Contribution : 3.4396 % ||T1||/||T2|| : 5.2984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.967020 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.039395 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.042027 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.041652 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.039438 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069533 | | 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.047940 | | 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.038052 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.050385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196530 Printed all double excitations greater than 0.037092 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.666441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666401 18.133692 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -103.717289189997032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8807 % Double Excitation Contribution : 4.1193 % ||T1||/||T2|| : 4.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.954303 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.048998 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056288 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059544 | | 5 1 3 1 | 3 1 1 3 | 13 11 | 1005 | 0.040866 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.085646 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.043635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040592 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.302795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6183385805 16.8258486858 2 0.7560033404 20.5718973588 3 1.3024818044 35.4423328071 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -103.765351548815389 @@ 7 2 -103.627686788946832 @@ 7 3 -103.081208324876030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0262 % Double Excitation Contribution (+/-): 0.1953 % / 0.7785 % ||T1||/||T2|| : 10.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.210200 | | 7 1 | 1 3 | 7 | | 0.958558 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021467 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.020749 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.027070 | | 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.034640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0700 % Double Excitation Contribution (+/-): 0.1570 % / 0.7729 % ||T1||/||T2|| : 10.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.972552 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.019930 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.021390 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.021509 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.019733 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023982 | | 7 5 1 5 | 3 4 3 2 | 9 29 | (-) 1361 | 0.020633 | | 7 5 1 5 | 1 5 2 2 | 4 30 | (-) 1376 | -0.020117 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9181 % Double Excitation Contribution (+/-): 0.3581 % / 1.7238 % ||T1||/||T2|| : 6.8581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.962562 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.071441 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.037249 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.052051 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.041101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028858 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.302482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618338 16.825833 2 0.756003 20.571889 3 1.302481 35.442316 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -103.081208931933560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0262 % Double Excitation Contribution (+/-): 0.1953 % / 0.7785 % ||T1||/||T2|| : 10.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.210199 | | 7 1 | 1 3 | 7 | | 0.958559 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021467 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.020749 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.027070 | | 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.034640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0700 % Double Excitation Contribution (+/-): 0.1570 % / 0.7729 % ||T1||/||T2|| : 10.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.972552 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.019930 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.021390 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.021509 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.019733 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023982 | | 7 5 1 5 | 3 4 3 2 | 9 29 | (-) 1361 | 0.020633 | | 7 5 1 5 | 1 5 2 2 | 4 30 | (-) 1376 | -0.020117 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9181 % Double Excitation Contribution (+/-): 0.3581 % / 1.7238 % ||T1||/||T2|| : 6.8581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.962562 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.071441 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.037249 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.052051 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.041101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028858 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.756003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618022 16.817245 2 0.755897 20.569011 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.755897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618022 16.817241 2 0.755897 20.569009 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -103.627792921807057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0492 % Double Excitation Contribution (+/-): 0.1902 % / 0.7606 % ||T1||/||T2|| : 10.2065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.209763 | | 7 1 | 1 3 | 7 | | 0.958789 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021271 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.020365 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.026444 | | 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.033944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0863 % Double Excitation Contribution (+/-): 0.1540 % / 0.7597 % ||T1||/||T2|| : 10.4137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.972538 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.019843 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.021128 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.021222 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.019655 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023662 | | 7 5 1 5 | 3 4 3 2 | 9 29 | (-) 1361 | 0.020385 | | 7 5 1 5 | 1 5 2 2 | 4 30 | (-) 1376 | -0.019824 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.030951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019118 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.617962 16.815603 Converged root to diff. 0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -103.765728074962794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0538 % Double Excitation Contribution (+/-): 0.1892 % / 0.7570 % ||T1||/||T2|| : 10.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.209701 | | 7 1 | 1 3 | 7 | | 0.958830 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021233 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.020284 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.026322 | | 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.033807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019454 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.428420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1589345288 31.5362127373 2 1.1638365374 31.6696031768 3 1.3520401245 36.7908832951 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.224755600517554 @@ 8 2 -103.219853591912852 @@ 8 3 -103.031650004814153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8874 % Double Excitation Contribution : 5.1126 % ||T1||/||T2|| : 4.3081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.681541 | | 7 2 | 1 1 | 4 | | 0.681541 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080884 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080884 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.053391 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.045617 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.053391 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.045617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194820 Printed all double excitations greater than 0.045222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6442 % Double Excitation Contribution : 3.3558 % ||T1||/||T2|| : 5.3665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.686393 | | 7 2 | 1 1 | 4 | | -0.686393 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.053273 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.044819 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.053273 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.044819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0357 % Double Excitation Contribution : 99.9643 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.013101 | | 7 2 | 1 1 | 4 | | -0.013101 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.424835 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.218065 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.491163 | | 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.424835 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.218065 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.491163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.003777 Printed all double excitations greater than 0.199964 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.352040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.158924 31.535935 2 1.163787 31.668259 3 1.353764 36.837805 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.353764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.158925 31.535963 2 1.163789 31.668315 3 1.353728 36.836810 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -103.029962224145180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9195 % Double Excitation Contribution : 5.0805 % ||T1||/||T2|| : 4.3224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.681659 | | 7 2 | 1 1 | 4 | | 0.681659 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080335 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080335 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.053189 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.045445 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.053189 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.045445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194853 Printed all double excitations greater than 0.045080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6587 % Double Excitation Contribution : 3.3413 % ||T1||/||T2|| : 5.3785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.686447 | | 7 2 | 1 1 | 4 | | -0.686447 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.053065 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.044645 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.053065 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.044645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196630 Printed all double excitations greater than 0.036559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0345 % Double Excitation Contribution : 99.9655 % ||T1||/||T2|| : 0.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.012887 | | 7 2 | 1 1 | 4 | | -0.012887 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.424459 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.216823 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.491903 | | 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.424459 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.216823 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.491903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.003716 Printed all double excitations greater than 0.199965 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.163789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.158901 31.535312 2 1.163678 31.665295 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.163678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.158901 31.535310 2 1.163678 31.665292 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -103.220012040648285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9908 % Double Excitation Contribution : 5.0092 % ||T1||/||T2|| : 4.3547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.681921 | | 7 2 | 1 1 | 4 | | 0.681921 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079117 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079117 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.052739 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.045062 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.052739 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.045062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194926 Printed all double excitations greater than 0.044763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6915 % Double Excitation Contribution : 3.3085 % ||T1||/||T2|| : 5.4060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.686563 | | 7 2 | 1 1 | 4 | | -0.686563 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.052599 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.044251 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.052599 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.044251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196664 Printed all double excitations greater than 0.036379 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.158901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.158899 31.535239 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -103.224791371367999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9908 % Double Excitation Contribution : 5.0092 % ||T1||/||T2|| : 4.3547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.681921 | | 7 2 | 1 1 | 4 | | 0.681921 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079117 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079117 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.052739 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.045062 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.052739 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.045062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194926 Printed all double excitations greater than 0.044763 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.357740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1375052697 30.9530929350 2 1.1570637343 31.4853058283 3 1.2761367403 34.7254471459 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.246184859601996 @@ 8 2 -103.226626395058844 @@ 8 3 -103.107553388971112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0048 % Double Excitation Contribution (+/-): 0.2401 % / 0.7550 % ||T1||/||T2|| : 9.9743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689347 | | 7 2 | 1 1 | 4 | | 0.689347 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026199 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.021984 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.026199 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.021984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2199 % Double Excitation Contribution (+/-): 0.3826 % / 1.3975 % ||T1||/||T2|| : 7.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.691369 | | 7 2 | 1 1 | 4 | | 0.691369 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.046814 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.046814 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026886 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.026886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8164 % Double Excitation Contribution (+/-): 0.5389 % / 97.6447 % ||T1||/||T2|| : 0.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.108745 | | 6 3 | 1 1 | 7 | | 0.027603 | | 7 2 | 1 1 | 4 | | 0.027603 | | 8 1 | 1 3 | 3 | | -0.068301 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.654285 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.654285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.026954 Printed all double excitations greater than 0.198175 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.276137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.137439 30.951297 2 1.157076 31.485641 3 1.278067 34.777978 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.278067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.137443 30.951395 2 1.157079 31.485727 3 1.278024 34.776789 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -103.105666618474388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0098 % Double Excitation Contribution (+/-): 0.2387 % / 0.7514 % ||T1||/||T2|| : 9.9996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689370 | | 7 2 | 1 1 | 4 | | 0.689370 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026101 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.021903 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.026101 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.021903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2356 % Double Excitation Contribution (+/-): 0.3785 % / 1.3860 % ||T1||/||T2|| : 7.4616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.691424 | | 7 2 | 1 1 | 4 | | 0.691424 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.046413 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.046413 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026781 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.026781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8224 % Double Excitation Contribution (+/-): 0.5379 % / 97.6398 % ||T1||/||T2|| : 0.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.109314 | | 8 1 | 1 3 | 3 | | -0.068423 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.653933 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.653933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.026999 Printed all double excitations greater than 0.198169 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.157079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.137356 30.949022 2 1.157094 31.486125 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -103.226596280920532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0165 % Double Excitation Contribution (+/-): 0.2367 % / 0.7467 % ||T1||/||T2|| : 10.0340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689394 | | 7 2 | 1 1 | 4 | | 0.689394 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.025958 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.021780 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.025958 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.021780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2570 % Double Excitation Contribution (+/-): 0.3721 % / 1.3709 % ||T1||/||T2|| : 7.5081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.691504 | | 7 2 | 1 1 | 4 | | 0.691504 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.045891 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.045891 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026637 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.026637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026405 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.137356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.137342 30.948654 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -103.246347993099292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0175 % Double Excitation Contribution (+/-): 0.2365 % / 0.7461 % ||T1||/||T2|| : 10.0387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689399 | | 7 2 | 1 1 | 4 | | 0.689399 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.025942 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.021769 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.025942 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.021769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019825 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.1632716507 Total MP2 energy: -104.3644131235 Total CC2 energy: -104.3651559215 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8368298 | 22.77130 | 183662.901 | 97.68 | | ^1Ag | 2 | 0.9247965 | 25.16499 | 202969.363 | 97.17 | | ^1Ag | 3 | 1.0201942 | 27.76090 | 223906.736 | 97.40 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7130039 | 19.40182 | 156486.275 | 99.68 | | ^3Ag | 2 | 0.8832103 | 24.03337 | 193842.248 | 98.90 | | ^3Ag | 3 | 0.9646120 | 26.24843 | 211707.853 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7217293 | 19.63925 | 158401.275 | 97.85 | | ^1B3u | 2 | 0.7692839 | 20.93328 | 168838.298 | 97.49 | | ^1B3u | 3 | 1.3947821 | 37.95395 | 306119.294 | 97.17 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6192312 | 16.85014 | 135905.535 | 99.55 | | ^3B3u | 2 | 0.7489056 | 20.37876 | 164365.775 | 99.25 | | ^3B3u | 3 | 1.3710064 | 37.30698 | 300901.126 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7217293 | 19.63925 | 158401.275 | 97.85 | | ^1B2u | 2 | 0.7692839 | 20.93328 | 168838.298 | 97.49 | | ^1B2u | 3 | 1.3947821 | 37.95395 | 306119.294 | 97.17 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6192312 | 16.85014 | 135905.535 | 99.55 | | ^3B2u | 2 | 0.7489056 | 20.37876 | 164365.775 | 99.25 | | ^3B2u | 3 | 1.3710064 | 37.30698 | 300901.126 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2605588 | 34.30155 | 276660.668 | 97.77 | | ^1B1g | 2 | 1.2689824 | 34.53077 | 278509.431 | 97.84 | | ^1B1g | 3 | 1.6945291 | 46.11048 | 371906.137 | 98.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2447370 | 33.87102 | 273188.184 | 99.32 | | ^3B1g | 2 | 1.2708660 | 34.58202 | 278922.848 | 99.26 | | ^3B1g | 3 | 1.6838583 | 45.82011 | 369564.169 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7953106 | 21.64150 | 174550.499 | 96.93 | | ^1B1u | 2 | 0.9099945 | 24.76221 | 199720.716 | 97.30 | | ^1B1u | 3 | 1.0171831 | 27.67896 | 223245.880 | 97.54 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7164699 | 19.49614 | 157246.956 | 99.57 | | ^3B1u | 2 | 0.8861064 | 24.11218 | 194477.872 | 98.91 | | ^3B1u | 3 | 0.9711057 | 26.42513 | 213133.071 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6693868 | 18.21494 | 146913.418 | 97.46 | | ^1B2g | 2 | 0.7687248 | 20.91807 | 168715.588 | 98.03 | | ^1B2g | 3 | 1.3251477 | 36.05910 | 290836.308 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6192640 | 16.85103 | 135912.726 | 99.37 | | ^3B2g | 2 | 0.7590280 | 20.65420 | 166587.392 | 99.44 | | ^3B2g | 3 | 1.3094781 | 35.63271 | 287397.222 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6693868 | 18.21494 | 146913.418 | 97.46 | | ^1B3g | 2 | 0.7687248 | 20.91807 | 168715.588 | 98.03 | | ^1B3g | 3 | 1.3251477 | 36.05910 | 290836.308 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6192640 | 16.85103 | 135912.726 | 99.37 | | ^3B3g | 2 | 0.7590280 | 20.65420 | 166587.392 | 99.44 | | ^3B3g | 3 | 1.3094781 | 35.63271 | 287397.222 | 98.98 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1660576 | 31.73004 | 255920.069 | 97.62 | | ^1Au | 2 | 1.1663321 | 31.73751 | 255980.313 | 97.90 | | ^1Au | 3 | 1.7299794 | 47.07513 | 379686.583 | 98.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1386591 | 30.98449 | 249906.785 | 99.34 | | ^3Au | 2 | 1.1659287 | 31.72653 | 255891.773 | 99.19 | | ^3Au | 3 | 1.6980730 | 46.20692 | 372683.934 | 99.53 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -103.5283261645 2 ^1Ag -103.4403594497 3 ^1Ag -103.3449617577 1 ^3Ag -103.6521519837 2 ^3Ag -103.4819456454 3 ^3Ag -103.4005439592 1 ^1B3u -103.6434266026 2 ^1B3u -103.5958720251 3 ^1B3u -102.9703737777 1 ^3B3u -103.7459247345 2 ^3B3u -103.6162503404 3 ^3B3u -102.9941495003 1 ^1B2u -103.6434266024 2 ^1B2u -103.5958720250 3 ^1B2u -102.9703737782 1 ^3B2u -103.7459247343 2 ^3B2u -103.6162503401 3 ^3B2u -102.9941495005 1 ^1B1g -103.1045971532 2 ^1B1g -103.0961735691 3 ^1B1g -102.6706268615 1 ^3B1g -103.1204189558 2 ^3B1g -103.0942899057 3 ^3B1g -102.6812976564 1 ^1B1u -103.5698453211 2 ^1B1u -103.4551613724 3 ^1B1u -103.3479728388 1 ^3B1u -103.6486860680 2 ^3B1u -103.4790495289 3 ^3B1u -103.3940501895 1 ^1B2g -103.6957691313 2 ^1B2g -103.5964311332 3 ^1B2g -103.0400081859 1 ^3B2g -103.7458919704 2 ^3B2g -103.6061279086 3 ^3B2g -103.0556778147 1 ^1B3g -103.6957691310 2 ^1B3g -103.5964311331 3 ^1B3g -103.0400081865 1 ^3B3g -103.7458919702 2 ^3B3g -103.6061279084 3 ^3B3g -103.0556778152 1 ^1Au -103.1990982781 2 ^1Au -103.1988237880 3 ^1Au -102.6351765408 1 ^3Au -103.2264968152 2 ^3Au -103.1992272067 3 ^3Au -102.6670829577 Total SCF energy: -104.1632716507 Total RSTAR energy: -104.3651559215 Total CCSD energy: -104.3802620420 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8318273 | 22.63517 | 182564.992 | 96.55 | | ^1Ag | 2 | 0.9181424 | 24.98393 | 201508.973 | 95.97 | | ^1Ag | 3 | 1.0115470 | 27.52559 | 222008.896 | 96.22 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7119006 | 19.37180 | 156244.123 | 99.54 | | ^3Ag | 2 | 0.8805838 | 23.96190 | 193265.801 | 98.63 | | ^3Ag | 3 | 0.9567521 | 26.03455 | 209982.810 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7178780 | 19.53445 | 157556.011 | 96.74 | | ^1B3u | 2 | 0.7604951 | 20.69412 | 166909.378 | 96.21 | | ^1B3u | 3 | 1.3814834 | 37.59207 | 303200.552 | 93.01 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6175532 | 16.80448 | 135537.260 | 99.36 | | ^3B3u | 2 | 0.7415055 | 20.17739 | 162741.648 | 98.94 | | ^3B3u | 3 | 1.3596776 | 36.99871 | 298414.746 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7178780 | 19.53445 | 157556.011 | 96.74 | | ^1B2u | 2 | 0.7604951 | 20.69412 | 166909.378 | 96.21 | | ^1B2u | 3 | 1.3814834 | 37.59207 | 303200.552 | 93.01 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6175532 | 16.80448 | 135537.260 | 99.36 | | ^3B2u | 2 | 0.7415055 | 20.17739 | 162741.648 | 98.94 | | ^3B2u | 3 | 1.3596776 | 36.99871 | 298414.746 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2502463 | 34.02093 | 274397.339 | 96.42 | | ^1B1g | 2 | 1.2567894 | 34.19898 | 275833.391 | 96.26 | | ^1B1g | 3 | 1.3700826 | 37.28184 | 300698.376 | 0.70 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2340714 | 33.58079 | 270847.353 | 98.92 | | ^3B1g | 2 | 1.2587449 | 34.25219 | 276262.570 | 98.80 | | ^3B1g | 3 | 1.3397935 | 36.45764 | 294050.683 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7885518 | 21.45758 | 173067.105 | 95.36 | | ^1B1u | 2 | 0.9073485 | 24.69021 | 199139.971 | 95.95 | | ^1B1u | 3 | 1.0102268 | 27.48967 | 221719.146 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7145136 | 19.44290 | 156817.610 | 99.41 | | ^3B1u | 2 | 0.8840502 | 24.05623 | 194026.592 | 98.66 | | ^3B1u | 3 | 0.9659134 | 26.28384 | 211993.495 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6648869 | 18.09249 | 145925.795 | 96.39 | | ^1B2g | 2 | 0.7637970 | 20.78397 | 167634.069 | 96.92 | | ^1B2g | 3 | 1.3166203 | 35.82706 | 288964.753 | 94.77 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6162586 | 16.76925 | 135253.133 | 99.17 | | ^3B2g | 2 | 0.7548110 | 20.53945 | 165661.867 | 99.18 | | ^3B2g | 3 | 1.3027953 | 35.45086 | 285930.520 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6648869 | 18.09249 | 145925.795 | 96.39 | | ^1B3g | 2 | 0.7637970 | 20.78397 | 167634.069 | 96.92 | | ^1B3g | 3 | 1.3166203 | 35.82706 | 288964.753 | 94.77 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6162586 | 16.76925 | 135253.133 | 99.17 | | ^3B3g | 2 | 0.7548110 | 20.53945 | 165661.867 | 99.18 | | ^3B3g | 3 | 1.3027953 | 35.45086 | 285930.520 | 98.53 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1585053 | 31.52453 | 254262.527 | 96.02 | | ^1Au | 2 | 1.1623152 | 31.62821 | 255098.708 | 97.21 | | ^1Au | 3 | 1.4284198 | 38.86928 | 313501.914 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1353106 | 30.89337 | 249171.873 | 99.18 | | ^3Au | 2 | 1.1573198 | 31.49228 | 254002.345 | 98.69 | | ^3Au | 3 | 1.3577401 | 36.94599 | 297989.512 | 2.48 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -103.5484347239 2 ^1Ag -103.4621195950 3 ^1Ag -103.3687150719 1 ^3Ag -103.6683614277 2 ^3Ag -103.4996782506 3 ^3Ag -103.4235099537 1 ^1B3u -103.6623840260 2 ^1B3u -103.6197669504 3 ^1B3u -102.9987786664 1 ^3B3u -103.7627088409 2 ^3B3u -103.6387565275 3 ^3B3u -103.0205844011 1 ^1B2u -103.6623840260 2 ^1B2u -103.6197669503 3 ^1B2u -102.9987786663 1 ^3B2u -103.7627088409 2 ^3B2u -103.6387565274 3 ^3B2u -103.0205844010 1 ^1B1g -103.1300157604 2 ^1B1g -103.1234726260 3 ^1B1g -103.0101794161 1 ^3B1g -103.1461906884 2 ^3B1g -103.1215171438 3 ^3B1g -103.0404685386 1 ^1B1u -103.5917102817 2 ^1B1u -103.4729135641 3 ^1B1u -103.3700352694 1 ^3B1u -103.6657484294 2 ^3B1u -103.4962118310 3 ^3B1u -103.4143485970 1 ^1B2g -103.7153751917 2 ^1B2g -103.6164650162 3 ^1B2g -103.0636417381 1 ^3B2g -103.7640034191 2 ^3B2g -103.6254510310 3 ^3B2g -103.0774667210 1 ^1B3g -103.7153751916 2 ^1B3g -103.6164650161 3 ^1B3g -103.0636417380 1 ^3B3g -103.7640034191 2 ^3B3g -103.6254510309 3 ^3B3g -103.0774667209 1 ^1Au -103.2217567148 2 ^1Au -103.2179467939 3 ^1Au -102.9518422044 1 ^3Au -103.2449514412 2 ^3Au -103.2229421927 3 ^3Au -103.0225219119 Total SCF energy: -104.1632716507 Total RSTAR energy: -104.3802620420 Total CC3 energy: -104.3836901293 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8327392 | 22.65999 | 182765.120 | 96.11 | | ^1Ag | 2 | 0.9183695 | 24.99010 | 201558.797 | 95.30 | | ^1Ag | 3 | 1.0119211 | 27.53577 | 222091.004 | 95.49 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7136828 | 19.42030 | 156635.265 | 99.49 | | ^3Ag | 2 | 0.8815475 | 23.98813 | 193477.318 | 98.37 | | ^3Ag | 3 | 0.9579566 | 26.06732 | 210247.160 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7190568 | 19.56653 | 157814.727 | 96.36 | | ^1B3u | 2 | 0.7619047 | 20.73248 | 167218.752 | 95.68 | | ^1B3u | 3 | 1.3767561 | 37.46344 | 302163.033 | 78.62 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6192139 | 16.84967 | 135901.741 | 99.30 | | ^3B3u | 2 | 0.7430160 | 20.21849 | 163073.158 | 98.78 | | ^3B3u | 3 | 1.3561860 | 36.90370 | 297648.414 | 96.84 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7190568 | 19.56653 | 157814.727 | 96.36 | | ^1B2u | 2 | 0.7619047 | 20.73248 | 167218.752 | 95.68 | | ^1B2u | 3 | 1.3767561 | 37.46344 | 302163.033 | 78.62 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6192139 | 16.84967 | 135901.741 | 99.30 | | ^3B2u | 2 | 0.7430160 | 20.21849 | 163073.158 | 98.78 | | ^3B2u | 3 | 1.3561860 | 36.90370 | 297648.414 | 96.84 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2507121 | 34.03361 | 274499.575 | 95.65 | | ^1B1g | 2 | 1.2573535 | 34.21433 | 275957.198 | 95.42 | | ^1B1g | 3 | 1.2946173 | 35.22833 | 284135.647 | 0.53 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2348899 | 33.60306 | 271026.995 | 98.67 | | ^3B1g | 2 | 1.2590499 | 34.26049 | 276329.518 | 98.38 | | ^3B1g | 3 | 1.2651697 | 34.42702 | 277672.657 | 1.81 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7887845 | 21.46392 | 173118.194 | 94.72 | | ^1B1u | 2 | 0.9077385 | 24.70082 | 199225.577 | 95.30 | | ^1B1u | 3 | 1.0105646 | 27.49886 | 221793.301 | 95.09 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7161231 | 19.48670 | 157170.851 | 99.32 | | ^3B1u | 2 | 0.8849616 | 24.08103 | 194226.612 | 98.41 | | ^3B1u | 3 | 0.9671355 | 26.31710 | 212261.711 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6664009 | 18.13369 | 146258.099 | 95.88 | | ^1B2g | 2 | 0.7648267 | 20.81199 | 167860.059 | 96.56 | | ^1B2g | 3 | 1.3158330 | 35.80564 | 288791.952 | 93.14 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6179621 | 16.81560 | 135626.993 | 99.05 | | ^3B2g | 2 | 0.7558972 | 20.56901 | 165900.259 | 99.09 | | ^3B2g | 3 | 1.3024812 | 35.44232 | 285861.578 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6664009 | 18.13369 | 146258.099 | 95.88 | | ^1B3g | 2 | 0.7648267 | 20.81199 | 167860.059 | 96.56 | | ^1B3g | 3 | 1.3158330 | 35.80564 | 288791.952 | 93.14 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6179621 | 16.81560 | 135626.993 | 99.05 | | ^3B3g | 2 | 0.7558972 | 20.56901 | 165900.259 | 99.09 | | ^3B3g | 3 | 1.3024812 | 35.44232 | 285861.578 | 97.92 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1588988 | 31.53524 | 254348.875 | 94.99 | | ^1Au | 2 | 1.1636781 | 31.66529 | 255397.817 | 96.69 | | ^1Au | 3 | 1.3537279 | 36.83681 | 297108.930 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1373421 | 30.94865 | 249617.744 | 99.02 | | ^3Au | 2 | 1.1570938 | 31.48613 | 253952.743 | 98.26 | | ^3Au | 3 | 1.2780235 | 34.77679 | 280493.736 | 1.82 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -103.5509509644 2 ^1Ag -103.4653206691 3 ^1Ag -103.3717690488 1 ^3Ag -103.6700073431 2 ^3Ag -103.5021425946 3 ^3Ag -103.4257335726 1 ^1B3u -103.6646333193 2 ^1B3u -103.6217854263 3 ^1B3u -103.0069340357 1 ^3B3u -103.7644762292 2 ^3B3u -103.6406741437 3 ^3B3u -103.0275041540 1 ^1B2u -103.6646333193 2 ^1B2u -103.6217854263 3 ^1B2u -103.0069340357 1 ^3B2u -103.7644762292 2 ^3B2u -103.6406741437 3 ^3B2u -103.0275041540 1 ^1B1g -103.1329780287 2 ^1B1g -103.1263366081 3 ^1B1g -103.0890728518 1 ^3B1g -103.1488002657 2 ^3B1g -103.1246401949 3 ^3B1g -103.1185204010 1 ^1B1u -103.5949055915 2 ^1B1u -103.4759516035 3 ^1B1u -103.3731254847 1 ^3B1u -103.6675670347 2 ^3B1u -103.4987285601 3 ^3B1u -103.4165546036 1 ^1B2g -103.7172891900 2 ^1B2g -103.6188634182 3 ^1B2g -103.0678571673 1 ^3B2g -103.7657280750 2 ^3B2g -103.6277929218 3 ^3B2g -103.0812089319 1 ^1B3g -103.7172891900 2 ^1B3g -103.6188634182 3 ^1B3g -103.0678571674 1 ^3B3g -103.7657280750 2 ^3B3g -103.6277929218 3 ^3B3g -103.0812089319 1 ^1Au -103.2247913714 2 ^1Au -103.2200120406 3 ^1Au -103.0299622241 1 ^3Au -103.2463479931 2 ^3Au -103.2265962809 3 ^3Au -103.1056666185 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1312.632 262.748 Date and time (Linux) : Wed Oct 9 08:30:09 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 minutes 53 seconds Total wall time used in DALTON: 4 minutes 23 seconds Date and time (Linux) : Wed Oct 9 08:30:09 2019 Host name : nazare077.cluster