************************************************************************ *************** 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 09:00:08 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *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 1.100 ******************************************************************* *********** 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 0.55000000 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 0.5500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000 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: 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.372362 0.000000 1.000000 0.000000 IC 2.372362 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213027.75 MHz ( 7.105841 cm-1) @ Nuclear repulsion energy : 44.545454545455 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: 0.03 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 -16.162949 -1.434231 -0.237312 Huckel EHT eigenvalues for symmetry : 2 -0.774200 Huckel EHT eigenvalues for symmetry : 3 -0.774200 Huckel EHT eigenvalues for symmetry : 5 -15.653242 -0.756197 -0.033669 Huckel EHT eigenvalues for symmetry : 6 -0.243200 Huckel EHT eigenvalues for symmetry : 7 -0.243200 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:00:08 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 -Implicit frozen core calculation -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 -102.442392882 5.84D+00 -1.02D+02 2 1 1 0 2 0 1 0 Virial theorem: -V/T = 1.915864 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.569526826 1.70D+00 -3.13D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.867712 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -105.658771364 2.69D-01 -8.92D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.888207 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.663221907 4.42D-02 -4.45D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890008 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -105.663429759 7.91D-03 -2.08D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890294 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -105.663435155 6.56D-04 -5.40D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890260 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -105.663435191 7.69D-05 -3.59D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890261 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -105.663435191 4.31D-06 -4.52D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890261 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -105.663435191 3.04D-07 -1.62D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -105.663435191189 3.04D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.95771228 -1.57390552 -0.63064722 0.71012736 0.87301259 1.68395411 3.01289776 3.86437504 2 B3u -1.02152811 0.64241158 2.65985083 3 B2u -1.02152811 0.64241158 2.65985083 4 B1g 1.68395411 5 B1u -15.65035820 -0.57282510 0.61626123 1.66208303 2.61562831 2.76058608 4.81717581 11.14337879 6 B2g 0.49402728 1.34905506 4.25652560 7 B3g 0.49402728 1.34905506 4.25652560 8 Au 2.76058608 E(LUMO) : 0.49402728 au (symmetry 7) - E(HOMO) : -0.57282510 au (symmetry 5) ------------------------------------------ gap : 1.06685238 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.022 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -105.663435191189 @ Nuclear repulsion: 44.545454545455 @ Electronic energy: -150.208889736644 @ Final gradient norm: 0.000000303741 Date and time (Linux) : Wed Oct 9 09:00:08 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 0.6840 -0.1878 0.1584 0.0420 -0.2318 0.0000 0.7972 2 N :s -0.0272 0.4721 0.4162 0.1718 -1.1109 0.0000 1.7756 3 N :s 0.0194 -0.1513 0.1104 0.2701 1.6803 -0.0000 -1.4981 4 N :pz -0.0343 -0.5195 0.8863 -0.5334 -0.1837 0.0000 0.6173 5 N :pz 0.0118 0.2242 -0.1880 1.8673 -0.3853 -0.0000 0.8829 6 N :dxx -0.0025 0.0038 -0.0015 -0.0031 -0.1204 -0.2786 0.3524 7 N :dyy -0.0025 0.0038 -0.0015 -0.0031 -0.1204 0.2786 0.3524 8 N :dzz 0.0107 0.0593 -0.0813 -0.0603 -0.2800 0.0000 -0.6288 Orbital 8 1 N :s 0.9743 2 N :s 4.3363 3 N :s -1.7932 4 N :pz 1.0493 5 N :pz -0.2185 6 N :dxx -0.4146 7 N :dyy -0.4146 8 N :dzz -1.1302 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.7317 0.6396 0.6732 2 N :px -0.2529 -0.9071 -0.4522 3 N :dxz -0.0507 -0.0475 0.8250 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.7317 0.6396 0.6732 2 N :py -0.2529 -0.9071 -0.4522 3 N :dyz -0.0507 -0.0475 0.8250 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.5573 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7263 -0.0131 -0.0358 0.4492 0.0590 0.0000 0.0814 2 N :s 0.0391 0.5214 0.2333 1.7654 -0.1463 -0.0000 -1.3261 3 N :s 0.0190 -0.3675 23.7087 -32.6873 13.4314 0.0000 -22.4398 4 N :pz -0.0178 0.3985 0.1366 1.0958 0.2634 0.0000 0.5178 5 N :pz -0.0014 0.1294 -6.8827 7.3265 -3.6153 -0.0000 5.1719 6 N :dxx -0.0027 0.0067 -0.0467 0.1624 -0.3934 -0.5661 0.9384 7 N :dyy -0.0027 0.0067 -0.0467 0.1624 -0.3934 0.5661 0.9384 8 N :dzz -0.0002 0.0031 0.0107 0.1048 0.3594 0.0000 0.6539 Orbital 8 1 N :s 3.5902 2 N :s 11.8141 3 N :s -5.9146 4 N :pz -4.6532 5 N :pz 1.8901 6 N :dxx -0.5381 7 N :dyy -0.5381 8 N :dzz 0.2932 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.4140 -0.9047 -2.8390 2 N :px 1.5679 2.0240 0.4528 3 N :dxz -0.0194 -0.4000 1.5414 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.4140 -0.9047 -2.8390 2 N :py 1.5679 2.0240 0.4528 3 N :dyz -0.0194 -0.4000 1.5414 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 1.1323 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:00:08 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.9577 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6504 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -105.8605231299380307 Iter. 1: Coupled cluster CC2 energy : -105.8605025906268366 Iter. 2: Coupled cluster CC2 energy : -105.8611089599232429 Iter. 3: Coupled cluster CC2 energy : -105.8611459293938282 Iter. 4: Coupled cluster CC2 energy : -105.8611419075288325 Iter. 5: Coupled cluster CC2 energy : -105.8611420952975095 Iter. 6: Coupled cluster CC2 energy : -105.8611421625537190 Iter. 7: Coupled cluster CC2 energy : -105.8611421640866013 CC2 energy converged to within 0.10D-07 is -105.861142164087 Final 2-norm of the CC vector function: 5.86287739D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.6634351912 Total MP2 energy: -105.8605231299 Total CC2 energy: -105.8611421641 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8567227273 23.3126112928 2 0.9583385965 26.0777197534 3 1.0734649739 29.2104678400 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.004419436828741 @@ 1 2 -104.902803567555608 @@ 1 3 -104.787677190212918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6478 % Double Excitation Contribution : 2.3522 % ||T1||/||T2|| : 6.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.969537 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.048276 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.053280 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.039681 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.036675 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.039681 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.036675 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.035679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0586 % Double Excitation Contribution : 2.9414 % ||T1||/||T2|| : 5.7443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.956379 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.052652 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.048749 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.045790 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.045887 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.039393 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.045887 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.039393 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.045797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3422 % Double Excitation Contribution : 2.6578 % ||T1||/||T2|| : 6.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.973497 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.038792 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.038792 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.039931 | | 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.036699 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.039931 | | 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.036699 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.041842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032605 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7442105295 20.2509986519 2 0.9282241604 25.2582642611 3 1.0012864151 27.2463893449 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.116931634567109 @@ 1 2 -104.932918003706760 @@ 1 3 -104.859855749008588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6485 % Double Excitation Contribution (+/-): 0.1055 % / 0.2459 % ||T1||/||T2|| : 16.8379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.471880 | | 5 5 | 1 1 | 15 | | 0.859168 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.015043 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.012635 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.014360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8364 % Double Excitation Contribution (+/-): 0.3511 % / 0.8126 % ||T1||/||T2|| : 9.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.863933 | | 5 5 | 1 1 | 15 | | 0.480405 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.034795 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.023705 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.023705 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.022680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1753 % Double Excitation Contribution (+/-): 0.2586 % / 0.5661 % ||T1||/||T2|| : 10.9662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.965445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.020886 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.019278 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.019278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018163 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7087378679 19.2857384277 2 0.8428749125 22.9357930860 3 1.3197711961 35.9128010870 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.152404296182596 @@ 2 2 -105.018267251550398 @@ 2 3 -104.541370967962052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7194 % Double Excitation Contribution : 2.2806 % ||T1||/||T2|| : 6.5458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.981742 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.031044 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.054933 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.038692 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.041751 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.037777 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.045825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5591 % Double Excitation Contribution : 2.4409 % ||T1||/||T2|| : 6.3221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.982539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.035112 | | 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.032306 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.057704 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.036069 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042842 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.039131 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.035853 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.039582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2623 % Double Excitation Contribution : 2.7377 % ||T1||/||T2|| : 5.9604 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 | 5 | | 0.975998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.042817 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.061032 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.069846 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.050050 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.034119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.033092 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6059824074 16.4896201133 2 0.8173665162 22.2416743116 3 1.3039551769 35.4824253112 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.255159756648936 @@ 2 2 -105.043775647926267 @@ 2 3 -104.557186987185389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5004 % Double Excitation Contribution (+/-): 0.1227 % / 0.3769 % ||T1||/||T2|| : 14.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.978581 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.016820 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.018501 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.017476 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.018711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2823 % Double Excitation Contribution (+/-): 0.1947 % / 0.5230 % ||T1||/||T2|| : 11.7616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.986030 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.017025 | | 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018010 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021112 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.020293 | | 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.017836 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.020127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2091 % Double Excitation Contribution (+/-): 0.1894 % / 0.6015 % ||T1||/||T2|| : 11.1998 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 | 5 | | 0.954882 | | 6 5 | 2 1 | 12 | | 0.246190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | 0.018987 | | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.020629 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.029818 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.027249 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.024065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017787 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7087378679 19.2857384275 2 0.8428749126 22.9357930865 3 1.3197711960 35.9128010825 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.152404296188763 @@ 3 2 -105.018267251532279 @@ 3 3 -104.541370968126145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7194 % Double Excitation Contribution : 2.2806 % ||T1||/||T2|| : 6.5458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.981742 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.031044 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.041751 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.037777 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.054933 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.038692 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.045825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5591 % Double Excitation Contribution : 2.4409 % ||T1||/||T2|| : 6.3221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.982539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.035112 | | 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.032306 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.057704 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.035853 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042842 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.039582 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.036069 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.039131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2623 % Double Excitation Contribution : 2.7377 % ||T1||/||T2|| : 5.9604 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 | 6 | | 0.975998 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.069846 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.042817 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.050050 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.061032 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.034119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.033092 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6059824076 16.4896201164 2 0.8173665162 22.2416743114 3 1.3039551768 35.4824253075 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.255159756533516 @@ 3 2 -105.043775647933927 @@ 3 3 -104.557186987321799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5004 % Double Excitation Contribution (+/-): 0.1227 % / 0.3769 % ||T1||/||T2|| : 14.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.978581 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.018501 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.017476 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.016820 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.018711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2823 % Double Excitation Contribution (+/-): 0.1947 % / 0.5230 % ||T1||/||T2|| : 11.7616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.986030 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.017025 | | 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.017836 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021112 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.020127 | | 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.018010 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.020293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2091 % Double Excitation Contribution (+/-): 0.1894 % / 0.6015 % ||T1||/||T2|| : 11.1998 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 | 6 | | 0.954882 | | 7 5 | 2 1 | 12 | | 0.246190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.027249 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.020629 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.024065 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.029818 | | 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | -0.018987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017787 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.148 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2087503138 32.8917692025 2 1.2158196567 33.0841358077 3 1.7514049199 47.6581521823 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.652391850293640 @@ 4 2 -104.645322507414235 @@ 4 3 -104.109737244196808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9281 % Double Excitation Contribution : 2.0719 % ||T1||/||T2|| : 6.8750 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 | 5 | | 0.699717 | | 3 2 | 1 1 | 3 | | 0.699717 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.035948 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.030770 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.033107 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.029099 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.030770 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.035948 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.029099 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.033107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0064 % Double Excitation Contribution : 1.9936 % ||T1||/||T2|| : 7.0114 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 | 5 | | -0.700018 | | 3 2 | 1 1 | 3 | | 0.700018 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.031146 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.030908 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.031146 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.029241 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.030908 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.031146 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.029241 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.031146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197996 Printed all double excitations greater than 0.028239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.6582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7400 % Double Excitation Contribution : 2.2600 % ||T1||/||T2|| : 6.5763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.984694 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.064020 | | 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.036515 | | 7 1 2 5 | 1 5 1 1 | 3 23 | 735 | -0.033833 | | 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.036515 | | 6 1 3 5 | 1 5 1 1 | 6 23 | 738 | -0.039104 | | 4 1 5 5 | 1 4 1 1 | 9 22 | 732 | -0.033833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030067 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.889 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1905012088 32.3951857951 2 1.2177356153 33.1362716949 3 1.7371916931 47.2713906059 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.670640955286217 @@ 4 2 -104.643406548756673 @@ 4 3 -104.123950471036594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4001 % Double Excitation Contribution (+/-): 0.1566 % / 0.4432 % ||T1||/||T2|| : 12.8724 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 | 5 | | 0.704861 | | 3 2 | 1 1 | 3 | | 0.704861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003904 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.004126 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004442 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.003904 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.004126 | | 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003684 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003684 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004442 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008950 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006342 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010677 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006092 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006835 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009917 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004073 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007039 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.008193 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.004031 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006342 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010677 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006092 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008950 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004343 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006100 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004343 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008677 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006100 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.003171 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.009383 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.009433 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006835 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.009917 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.008193 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004073 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007039 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.004031 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.003171 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.009383 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.009433 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004563 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006144 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.005271 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.014461 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003673 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.013360 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015350 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003329 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.013041 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005033 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.008141 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.010763 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014494 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.004193 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006505 | | 8 1 5 1 | 1 2 1 2 | 7 7 | (+) 218 | 0.003392 | | 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004899 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006395 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.008750 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005033 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.004193 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006505 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004563 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006144 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.005271 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.013360 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015350 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.014461 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.008141 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003329 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.010763 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.014494 | | 2 3 3 3 | 1 1 1 1 | 5 13 | (+) 258 | 0.003392 | | 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004899 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006395 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.008750 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.013041 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003673 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.007915 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.004430 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.007915 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.004430 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003744 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003744 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.004227 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.003399 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.003285 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.004282 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.004164 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.003829 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.004911 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.003829 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.004227 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.003399 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.003285 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.004911 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.004282 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.004164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.003098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3429 % Double Excitation Contribution (+/-): 0.1598 % / 0.4973 % ||T1||/||T2|| : 12.2957 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 | 5 | | -0.704774 | | 3 2 | 1 1 | 3 | | 0.704774 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017130 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.017130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4690 % Double Excitation Contribution (+/-): 0.1370 % / 0.3941 % ||T1||/||T2|| : 13.6862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.992995 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.017988 | | 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.016741 | | 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.017988 | | 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.019445 | | 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.016741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014574 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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. 20 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8413616243 22.8946144197 2 0.9316862569 25.3524726990 3 1.0220120685 27.8103630623 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.019780539737468 @@ 5 2 -104.929455907211803 @@ 5 3 -104.839130095618913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3010 % Double Excitation Contribution : 2.6990 % ||T1||/||T2|| : 6.0042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.419057 | | 5 1 | 1 2 | 7 | | 0.885416 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.070269 | | 7 1 3 1 | 1 1 1 2 | 16 6 | 131 | 0.033210 | | 7 1 3 1 | 3 1 1 2 | 18 6 | 133 | 0.033210 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.078159 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.034650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.032857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8680 % Double Excitation Contribution : 3.1320 % ||T1||/||T2|| : 5.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.894981 | | 5 1 | 1 2 | 7 | | 0.403189 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.038846 | | 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.040331 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.047742 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.047742 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.038846 | | 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.040331 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.066065 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.044843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4352 % Double Excitation Contribution : 2.5648 % ||T1||/||T2|| : 6.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.904876 | | 6 2 | 1 1 | 13 | | 0.272196 | | 7 3 | 1 1 | 16 | | 0.272196 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 14 12 | 267 | -0.036804 | | 7 2 3 2 | 2 1 1 1 | 17 11 | 247 | 0.032608 | | 5 3 1 3 | 2 2 2 1 | 8 14 | 307 | 0.032608 | | 5 5 1 5 | 5 1 1 1 | 5 15 | 327 | -0.036804 | | 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.065347 | | 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.040553 | | 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.040553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032030 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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. 20 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7567976853 20.5935125838 2 0.9187885797 25.0015090493 3 0.9792041849 26.6455012956 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.104344478791973 @@ 5 2 -104.942353584408451 @@ 5 3 -104.881937979175760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6313 % Double Excitation Contribution (+/-): 0.0949 % / 0.2738 % ||T1||/||T2|| : 16.4379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.596806 | | 5 1 | 1 2 | 7 | | 0.768974 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.013089 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.013170 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.013170 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.014051 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.014051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8073 % Double Excitation Contribution (+/-): 0.3452 % / 0.8475 % ||T1||/||T2|| : 9.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.788449 | | 5 1 | 1 2 | 7 | | 0.602192 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.025626 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022647 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.023192 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.023192 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022647 | | 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.022207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3399 % Double Excitation Contribution (+/-): 0.1716 % / 0.4885 % ||T1||/||T2|| : 12.2672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.839199 | | 6 2 | 1 1 | 13 | | -0.337907 | | 7 3 | 1 1 | 16 | | -0.337907 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.017659 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.017659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016250 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6892239418 18.7547374868 2 0.8119714693 22.0948676189 3 1.2549061289 34.1477328216 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.171918222293783 @@ 6 2 -105.049170694778510 @@ 6 3 -104.606236035163633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4717 % Double Excitation Contribution : 2.5283 % ||T1||/||T2|| : 6.2090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.970526 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.050842 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.037021 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.039159 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.036056 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.045136 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.042280 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.033138 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.033549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9341 % Double Excitation Contribution : 2.0659 % ||T1||/||T2|| : 6.8851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.982010 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.035726 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.039838 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.040072 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.036070 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058164 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.038102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8806 % Double Excitation Contribution : 3.1194 % ||T1||/||T2|| : 5.5730 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 | 7 | | 0.979417 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.071577 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.053511 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.047416 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.077240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035323 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6314630633 17.1829840289 2 0.8008432707 21.7920539314 3 1.2393945516 33.7256413323 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.229679100822580 @@ 6 2 -105.060298893372902 @@ 6 3 -104.621747612449397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3756 % Double Excitation Contribution (+/-): 0.1682 % / 0.4562 % ||T1||/||T2|| : 12.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.970775 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.017016 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.018758 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.017583 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.018691 | | 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.016005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4178 % Double Excitation Contribution (+/-): 0.1451 % / 0.4371 % ||T1||/||T2|| : 13.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.983366 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.017662 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.019764 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.019818 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.017821 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.016620 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.019469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0355 % Double Excitation Contribution (+/-): 0.2773 % / 0.6872 % ||T1||/||T2|| : 10.1330 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 | 7 | | 0.984416 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.028196 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.035572 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.027704 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.023547 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.028910 | | 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.022310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019642 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6892239419 18.7547374884 2 0.8119714693 22.0948676184 3 1.2549061287 34.1477328164 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.171918222236286 @@ 7 2 -105.049170694795919 @@ 7 3 -104.606236035352296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4717 % Double Excitation Contribution : 2.5283 % ||T1||/||T2|| : 6.2090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.970526 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.039159 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.037021 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.036056 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.050842 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.045136 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.042280 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.033138 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.033549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9341 % Double Excitation Contribution : 2.0659 % ||T1||/||T2|| : 6.8851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.982010 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.036070 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.035726 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.040072 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.039838 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058164 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.038102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8806 % Double Excitation Contribution : 3.1194 % ||T1||/||T2|| : 5.5730 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 | 8 | | 0.979417 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.071577 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.047416 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.053511 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.077240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035323 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6314630634 17.1829840315 2 0.8008432707 21.7920539320 3 1.2393945515 33.7256413290 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.229679100727196 @@ 7 2 -105.060298893347721 @@ 7 3 -104.621747612570289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3756 % Double Excitation Contribution (+/-): 0.1682 % / 0.4562 % ||T1||/||T2|| : 12.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.970775 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.018758 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.017016 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.017583 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.018691 | | 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.016005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4178 % Double Excitation Contribution (+/-): 0.1451 % / 0.4371 % ||T1||/||T2|| : 13.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.983366 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.017821 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.017662 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.019818 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.019764 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.016620 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.019469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0355 % Double Excitation Contribution (+/-): 0.2773 % / 0.6872 % ||T1||/||T2|| : 10.1330 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 | 8 | | 0.984416 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.028196 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.035572 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.022310 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.023547 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.027704 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.028910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019642 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0524227317 28.6378793028 2 1.0542273124 28.6869844424 3 1.7501883221 47.6250468727 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.808719432414307 @@ 8 2 -104.806914851685534 @@ 8 3 -104.110953841978329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1166 % Double Excitation Contribution : 1.8834 % ||T1||/||T2|| : 7.2177 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 | 6 | | 0.690849 | | 7 2 | 1 1 | 3 | | -0.690845 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.032915 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.032414 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.027542 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.032916 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.027542 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8100 % Double Excitation Contribution : 2.1900 % ||T1||/||T2|| : 6.6830 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 | 6 | | 0.691711 | | 7 2 | 1 1 | 3 | | 0.691708 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.032274 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.032277 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.033356 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.032774 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.033356 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.6250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8236 % Double Excitation Contribution : 2.1764 % ||T1||/||T2|| : 6.7043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.978492 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.036695 | | 5 2 1 3 | 1 1 1 1 | 1 5 | 93 | -0.034234 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.036695 | | 1 2 5 3 | 4 1 1 1 | 22 5 | 114 | -0.034234 | | 1 2 5 3 | 2 2 1 1 | 20 6 | 135 | -0.040780 | | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.036836 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.036840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197812 Printed all double excitations greater than 0.029505 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0222570670 27.8170298116 2 1.0517402784 28.6193088047 3 1.7109300744 46.5567756104 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.838885097081103 @@ 8 2 -104.809401885686000 @@ 8 3 -104.150212089704240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4316 % Double Excitation Contribution (+/-): 0.1632 % / 0.4052 % ||T1||/||T2|| : 13.2261 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 | 6 | | 0.690255 | | 7 2 | 1 1 | 3 | | 0.690255 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.015880 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.015082 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.015880 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.015082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2785 % Double Excitation Contribution (+/-): 0.1971 % / 0.5244 % ||T1||/||T2|| : 11.7300 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 | 6 | | -0.694683 | | 7 2 | 1 1 | 3 | | 0.694683 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | 0.005066 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (-) 85 | 0.005898 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004275 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | 0.003662 | | 1 3 5 2 | 4 2 1 1 | 22 4 | (-) 91 | 0.004107 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003841 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004583 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.004157 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004583 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003841 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005066 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (-) 106 | -0.005898 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003514 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.010301 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.003662 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003514 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | 0.004275 | | 1 2 5 3 | 2 1 1 1 | 20 5 | (-) 112 | -0.004107 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.005142 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003652 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | -0.003652 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004533 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | -0.003867 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.005724 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | 0.004378 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | 0.008460 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.016027 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | -0.004737 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.008460 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (+) 172 | -0.013520 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.012877 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (+) 173 | 0.004829 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.007333 | | 5 3 2 1 | 3 2 1 1 | 9 2 | (+) 185 | 0.004829 | | 5 3 2 1 | 3 2 1 1 | 9 2 | (-) 185 | -0.004120 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.004047 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | 0.003658 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.005178 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.005370 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003609 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004020 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004435 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | -0.003795 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.011394 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.004077 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003759 | | 5 7 2 5 | 5 1 1 1 | 11 11 | (+) 322 | 0.003931 | | 5 7 2 5 | 5 1 1 1 | 11 11 | (-) 322 | -0.005370 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003704 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004533 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003867 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005724 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004378 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.016027 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004737 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.008460 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.008460 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.012877 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.007333 | | 5 2 3 1 | 2 2 1 1 | 9 2 | (-) 380 | 0.004120 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.004047 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003658 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | 0.005178 | | 5 1 3 2 | 6 2 1 1 | 13 6 | (-) 444 | 0.005370 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.011394 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.004077 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003759 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003609 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003795 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | -0.004020 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | 0.004435 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (+) 493 | 0.003931 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.005370 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | -0.003704 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.012986 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.016523 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003937 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.004455 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.013661 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.007484 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.005199 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004922 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.005122 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.006131 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004418 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004107 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004631 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.005341 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.004427 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005957 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.004068 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (+) 593 | -0.003835 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.005656 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.005066 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.005898 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.004875 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.015589 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004173 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.014512 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003533 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003560 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004922 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (+) 653 | 0.003835 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | -0.005656 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.005066 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.005898 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | 0.004875 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.012986 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.016523 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | 0.003937 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | -0.004455 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | -0.005122 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.006131 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.004107 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.010301 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.014512 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | -0.003560 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.015589 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | -0.004173 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.013661 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.007484 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | -0.004418 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.004631 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.005341 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.004427 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004068 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.005142 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.005199 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.004157 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.003533 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.005957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.003398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4291 % Double Excitation Contribution (+/-): 0.1291 % / 0.4417 % ||T1||/||T2|| : 13.1976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.904904 | | 6 3 | 2 1 | 7 | | 0.280591 | | 7 2 | 2 1 | 4 | | 0.280591 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 2 1 1 | 17 4 | (-) 86 | -0.016407 | | 5 2 1 3 | 1 1 1 1 | 1 5 | (-) 93 | 0.015294 | | 6 2 2 3 | 3 1 1 1 | 15 5 | (-) 107 | -0.016407 | | 1 2 5 3 | 4 1 1 1 | 22 5 | (-) 114 | 0.015294 | | 1 2 5 3 | 2 2 1 1 | 20 6 | (-) 135 | 0.016376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015111 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -105.8611421640866013 Iter. 1: Coupled cluster CCSD energy : -105.8734377112977825 Iter. 2: Coupled cluster CCSD energy : -105.8764207467382761 Iter. 3: Coupled cluster CCSD energy : -105.8764619911248985 Iter. 4: Coupled cluster CCSD energy : -105.8764673479872300 Iter. 5: Coupled cluster CCSD energy : -105.8764666810338184 Iter. 6: Coupled cluster CCSD energy : -105.8764670430544328 Iter. 7: Coupled cluster CCSD energy : -105.8764670678607160 Iter. 8: Coupled cluster CCSD energy : -105.8764670554183311 Iter. 9: Coupled cluster CCSD energy : -105.8764670550632871 CCSD energy converged to within 0.10D-07 is -105.876467055063 Final 2-norm of the CC vector function: 5.92523553D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.6634351912 Total RSTAR energy: -105.8611421641 Total CCSD energy: -105.8764670551 +--------------------------------------------+ ! 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: 1001 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 0.8513651301 23.1668236590 2 0.9525521187 25.9202616808 3 1.0641190971 28.9561535971 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.025101924930738 @@ 1 2 -104.923914936404486 @@ 1 3 -104.812347957936908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4487 % Double Excitation Contribution : 3.5513 % ||T1||/||T2|| : 5.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.959509 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068617 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.039305 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.066431 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.042025 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039350 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.042025 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039350 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.044035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8924 % Double Excitation Contribution : 4.1076 % ||T1||/||T2|| : 4.8317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.946479 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.072530 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.057450 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.059692 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.051461 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.043048 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.051461 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.043048 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.053981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.195849 Printed all double excitations greater than 0.040535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0351 % Double Excitation Contribution : 3.9649 % ||T1||/||T2|| : 4.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.966134 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.042389 | | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.055311 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.055311 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.046335 | | 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.041150 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.046335 | | 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.041150 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.051019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195995 Printed all double excitations greater than 0.039824 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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 0.7429521754 20.2167570956 2 0.9255931964 25.1866720899 3 0.9938411186 27.0437925222 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.133514879620307 @@ 1 2 -104.950873858643391 @@ 1 3 -104.882625936450765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4881 % Double Excitation Contribution (+/-): 0.1276 % / 0.3843 % ||T1||/||T2|| : 13.9404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.476368 | | 5 5 | 1 1 | 15 | | 0.856037 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.020393 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.014915 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015298 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5779 % Double Excitation Contribution (+/-): 0.3157 % / 1.1064 % ||T1||/||T2|| : 8.3257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.861969 | | 5 5 | 1 1 | 15 | | 0.483088 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.048207 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.026233 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.026233 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.026272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7721 % Double Excitation Contribution (+/-): 0.3468 % / 0.8811 % ||T1||/||T2|| : 8.9689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.966370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.028485 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.024169 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.024409 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.024169 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.024409 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.023729 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.023729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022162 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.7042938130 19.1648095426 2 0.8344176877 22.7056602924 3 1.3085154956 35.6065178952 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.172173242051727 @@ 2 2 -105.042049367334656 @@ 2 3 -104.567951559474096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5134 % Double Excitation Contribution : 3.4866 % ||T1||/||T2|| : 5.2613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.976294 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.040123 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.041285 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.071717 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.046033 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.048460 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.042186 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.055039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.037345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2634 % Double Excitation Contribution : 3.7366 % ||T1||/||T2|| : 5.0756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.976915 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.049314 | | 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.038698 | | 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.048519 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.074708 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.038861 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.040638 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045267 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.045331 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.040428 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.046769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9276 % Double Excitation Contribution : 5.0724 % ||T1||/||T2|| : 4.3260 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 | 5 | | 0.957511 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.075785 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.087825 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.049888 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.057287 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058944 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.051365 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.061943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194862 Printed all double excitations greater than 0.045044 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.6044170087 16.4470234456 2 0.8099494184 22.0398448141 3 1.2945496069 35.2264867312 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.272050046407571 @@ 2 2 -105.066517636684253 @@ 2 3 -104.581917448199206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3121 % Double Excitation Contribution (+/-): 0.1201 % / 0.5679 % ||T1||/||T2|| : 12.0152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.976871 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.016903 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019033 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.022936 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.020626 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.023679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9674 % Double Excitation Contribution (+/-): 0.2164 % / 0.8162 % ||T1||/||T2|| : 9.7902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.983876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.024601 | | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.024145 | | 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.020465 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026738 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.024608 | | 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.020407 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.024080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7009 % Double Excitation Contribution (+/-): 0.1964 % / 1.1027 % ||T1||/||T2|| : 8.7164 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 | 5 | | 0.945622 | | 6 5 | 2 1 | 12 | | 0.264619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.040733 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.034286 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.024171 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022796 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.7042938130 19.1648095427 2 0.8344176878 22.7056602930 3 1.3085154955 35.6065178936 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.172173242046213 @@ 3 2 -105.042049367311165 @@ 3 3 -104.567951559531707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5134 % Double Excitation Contribution : 3.4866 % ||T1||/||T2|| : 5.2613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.976294 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.040123 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.041285 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.048460 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.042186 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.071717 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.046033 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.055039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.037345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2634 % Double Excitation Contribution : 3.7366 % ||T1||/||T2|| : 5.0756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.976915 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.049314 | | 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.038698 | | 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.048519 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.074708 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.038861 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.040428 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045267 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.046769 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.040638 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.045331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9276 % Double Excitation Contribution : 5.0724 % ||T1||/||T2|| : 4.3260 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 | 6 | | 0.957511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.087825 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.049888 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.075785 | | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.057287 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058944 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.061943 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.051365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194862 Printed all double excitations greater than 0.045044 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.6044170086 16.4470234452 2 0.8099494184 22.0398448146 3 1.2945496068 35.2264867294 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.272050046422251 @@ 3 2 -105.066517636666475 @@ 3 3 -104.581917448268314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3121 % Double Excitation Contribution (+/-): 0.1201 % / 0.5679 % ||T1||/||T2|| : 12.0152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.976871 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.016903 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.022936 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.020626 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019033 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.023679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9674 % Double Excitation Contribution (+/-): 0.2164 % / 0.8162 % ||T1||/||T2|| : 9.7902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.983876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.024601 | | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.024145 | | 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.020407 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026738 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.024080 | | 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.020465 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.024608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7009 % Double Excitation Contribution (+/-): 0.1964 % / 1.1027 % ||T1||/||T2|| : 8.7164 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 | 6 | | 0.945622 | | 7 5 | 2 1 | 12 | | 0.264619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.034286 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.024171 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.040733 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022796 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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 1.1982999033 32.6073990678 2 1.2037096779 32.7546065216 3 1.3394156824 36.4473547516 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.678167151749733 @@ 4 2 -104.672757377197769 @@ 4 3 -104.537051372627928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5801 % Double Excitation Contribution : 3.4199 % ||T1||/||T2|| : 5.3142 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 | 5 | | 0.694889 | | 3 2 | 1 1 | 3 | | 0.694889 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.039387 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.037704 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.037831 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.039474 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.037704 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.039387 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.039474 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.037831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4356 % Double Excitation Contribution : 3.5644 % ||T1||/||T2|| : 5.2015 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 | 5 | | -0.694388 | | 3 2 | 1 1 | 3 | | 0.694388 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.038060 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.039867 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.038060 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.039867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5990 % Double Excitation Contribution : 99.4010 % ||T1||/||T2|| : 0.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.063388 | | 8 5 | 1 1 | 7 | | 0.043487 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.744791 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.583861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.015478 Printed all double excitations greater than 0.199400 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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 1.1800495668 32.1107821495 2 1.2057092162 32.8090167286 3 1.3114528382 35.6864470548 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.696417488245885 @@ 4 2 -104.670757838822013 @@ 4 3 -104.565014216815001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0119 % Double Excitation Contribution (+/-): 0.1932 % / 0.7949 % ||T1||/||T2|| : 10.0102 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 | 5 | | 0.703494 | | 3 2 | 1 1 | 3 | | 0.703494 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020429 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9024 % Double Excitation Contribution (+/-): 0.2009 % / 0.8966 % ||T1||/||T2|| : 9.4927 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 | 5 | | -0.703212 | | 3 2 | 1 1 | 3 | | 0.703212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008464 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.008558 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.005233 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.008819 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.008558 | | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.004308 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004807 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.005233 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.004807 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009861 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.004406 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009861 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007972 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008894 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.014363 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.005565 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.010902 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016309 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007770 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | -0.004406 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009861 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.007972 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009861 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004820 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.005079 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004820 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004820 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004820 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.004302 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.012392 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.014444 | | 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004703 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008894 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.014363 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.016309 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.005565 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.010902 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.007770 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.004302 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012392 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.014444 | | 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004703 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.005778 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004406 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007862 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.005141 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.018117 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004493 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005425 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007862 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014934 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.019419 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004417 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015856 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007862 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.004428 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011029 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012834 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020396 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.008467 | | 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.005234 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006532 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.010734 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.004428 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.008467 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | 0.004406 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007862 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.005141 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.014934 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.019419 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.018117 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011029 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004417 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.012834 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.020396 | | 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | 0.005234 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.006532 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.010734 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004493 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.015856 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005425 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005425 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005425 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.004301 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005031 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005358 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004793 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.018462 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.009920 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.004301 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005031 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005358 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004793 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.018462 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009920 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006844 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006844 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007601 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.005551 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007064 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004856 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006089 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004856 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007601 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.006089 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.005551 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.007064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.004191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0254 % Double Excitation Contribution (+/-): 2.3570 % / 97.6176 % ||T1||/||T2|| : 0.0159 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 | 5 | | -0.011138 | | 3 2 | 1 1 | 3 | | 0.011138 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.728753 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.574304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9280 Printed all single excitations greater than 0.003188 Printed all double excitations greater than 0.199975 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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 0.8346482437 22.7119340398 2 0.9294383470 25.2913039592 3 1.0148937222 27.6166630082 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.041818811350396 @@ 5 2 -104.947028708080850 @@ 5 3 -104.861573332823085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7443 % Double Excitation Contribution : 4.2557 % ||T1||/||T2|| : 4.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.426557 | | 5 1 | 1 2 | 7 | | 0.873358 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.091849 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.099591 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.047111 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.043450 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.051015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195698 Printed all double excitations greater than 0.041259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6219 % Double Excitation Contribution : 4.3781 % ||T1||/||T2|| : 4.6734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.883502 | | 5 1 | 1 2 | 7 | | 0.413175 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.043557 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.051798 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.051798 | | 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.043557 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.090960 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.051398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6830 % Double Excitation Contribution : 4.3170 % ||T1||/||T2|| : 4.7079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.898910 | | 6 2 | 1 1 | 13 | | 0.266333 | | 7 3 | 1 1 | 16 | | 0.266333 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.079696 | | 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.069676 | | 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.069676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041555 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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 0.7547955614 20.5390320213 2 0.9163487987 24.9351192307 3 0.9735588066 26.4918827383 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.121671493661765 @@ 5 2 -104.960118256401657 @@ 5 3 -104.902908248430009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4658 % Double Excitation Contribution (+/-): 0.0995 % / 0.4347 % ||T1||/||T2|| : 13.6450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.590200 | | 5 1 | 1 2 | 7 | | 0.773884 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.015993 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.016127 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.015803 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.014851 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.014673 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.014673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5542 % Double Excitation Contribution (+/-): 0.3016 % / 1.1443 % ||T1||/||T2|| : 8.2562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.793679 | | 5 1 | 1 2 | 7 | | 0.593346 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.030963 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.024675 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.024882 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.024882 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.024675 | | 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.033075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0239 % Double Excitation Contribution (+/-): 0.1666 % / 0.8095 % ||T1||/||T2|| : 10.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.841425 | | 6 2 | 1 1 | 13 | | -0.334533 | | 7 3 | 1 1 | 16 | | -0.334533 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.020884 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.020884 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.020866 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.020866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019759 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.6847303166 18.6324597252 2 0.8067952614 21.9540158369 3 1.2462443108 33.9120327600 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.191736738465096 @@ 6 2 -105.069671793655630 @@ 6 3 -104.630222744287607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3568 % Double Excitation Contribution : 3.6432 % ||T1||/||T2|| : 5.1428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.963497 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.065137 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.043294 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.044642 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.039593 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056611 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.056023 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.042753 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.044679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7352 % Double Excitation Contribution : 3.2648 % ||T1||/||T2|| : 5.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.974092 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.040057 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.046236 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.045780 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.040288 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.038433 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066072 | | 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.040076 | | 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.037019 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.049928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1166 % Double Excitation Contribution : 4.8834 % ||T1||/||T2|| : 4.4133 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 | 7 | | 0.968865 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056098 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.081231 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.050058 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.057654 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.095613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044197 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.6286624708 17.1067760316 2 0.7963380682 21.6694611356 3 1.2323061166 33.5327552031 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.247804584251540 @@ 6 2 -105.080128986834666 @@ 6 3 -104.644160938463770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1775 % Double Excitation Contribution (+/-): 0.1657 % / 0.6569 % ||T1||/||T2|| : 10.9807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.969310 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019227 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.023542 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.020799 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023093 | | 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.021410 | | 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.018241 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.019002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1483 % Double Excitation Contribution (+/-): 0.1363 % / 0.7154 % ||T1||/||T2|| : 10.7892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.981725 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.020190 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.023502 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023904 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.020273 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021012 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.030173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6354 % Double Excitation Contribution (+/-): 0.2650 % / 1.0996 % ||T1||/||T2|| : 8.5017 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 | 7 | | 0.982226 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.028049 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.042502 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.026424 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.034055 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.034874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023364 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.6847303166 18.6324597255 2 0.8067952614 21.9540158372 3 1.2462443107 33.9120327586 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.191736738451368 @@ 7 2 -105.069671793646080 @@ 7 3 -104.630222744340386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3568 % Double Excitation Contribution : 3.6432 % ||T1||/||T2|| : 5.1428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.963497 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.044642 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.043294 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.039593 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.065137 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056611 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.056023 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.042753 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.044679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7352 % Double Excitation Contribution : 3.2648 % ||T1||/||T2|| : 5.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.974092 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.040288 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.040057 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.045780 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.046236 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.038433 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066072 | | 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.040076 | | 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.037019 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.049928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1166 % Double Excitation Contribution : 4.8834 % ||T1||/||T2|| : 4.4133 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 | 8 | | 0.968865 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056098 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.081231 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.057654 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.050058 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.095613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044197 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.6286624708 17.1067760313 2 0.7963380682 21.6694611359 3 1.2323061165 33.5327552012 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.247804584265097 @@ 7 2 -105.080128986824761 @@ 7 3 -104.644160938532664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1775 % Double Excitation Contribution (+/-): 0.1657 % / 0.6569 % ||T1||/||T2|| : 10.9807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.969310 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.023542 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019227 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.020799 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023093 | | 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.021410 | | 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.018241 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.019002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1483 % Double Excitation Contribution (+/-): 0.1363 % / 0.7154 % ||T1||/||T2|| : 10.7892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.981725 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.020273 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.020190 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023904 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.023502 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021012 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.030173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6354 % Double Excitation Contribution (+/-): 0.2650 % / 1.0996 % ||T1||/||T2|| : 8.5017 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 | 8 | | 0.982226 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.028049 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.042502 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.034055 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.026424 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.034874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023364 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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 1.0468263830 28.4855949090 2 1.0487884807 28.5389863023 3 1.4478856375 39.3989723736 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.829640672061089 @@ 8 2 -104.827678574399442 @@ 8 3 -104.428581417580915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2751 % Double Excitation Contribution : 3.7249 % ||T1||/||T2|| : 5.0839 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 | 6 | | 0.686157 | | 7 2 | 1 1 | 3 | | 0.686157 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.065030 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.065030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196240 Printed all double excitations greater than 0.038600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4655 % Double Excitation Contribution : 2.5345 % ||T1||/||T2|| : 6.2013 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 | 6 | | 0.688607 | | 7 2 | 1 1 | 3 | | -0.688607 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.037716 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.033631 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.032785 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.037716 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032785 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.033631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.031840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0084 % Double Excitation Contribution : 99.9916 % ||T1||/||T2|| : 0.0092 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 | 6 | | 0.006490 | | 7 2 | 1 1 | 3 | | -0.006490 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.272803 | | 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.393820 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.490785 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.272803 | | 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.393820 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.490785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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 1.0190589249 27.7300039378 2 1.0433852272 28.3919562971 3 1.3338533414 36.2959957513 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.857408130170668 @@ 8 2 -104.833081827835585 @@ 8 3 -104.542613713709898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2811 % Double Excitation Contribution (+/-): 0.1593 % / 0.5596 % ||T1||/||T2|| : 11.7517 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 | 6 | | 0.689730 | | 7 2 | 1 1 | 3 | | 0.689730 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.018594 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.018594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8345 % Double Excitation Contribution (+/-): 0.2036 % / 0.9619 % ||T1||/||T2|| : 9.2087 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 | 6 | | -0.692856 | | 7 2 | 1 1 | 3 | | 0.692856 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.034812 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.034812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6354 % Double Excitation Contribution (+/-): 0.5711 % / 96.7935 % ||T1||/||T2|| : 0.1645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.142066 | | 8 1 | 1 2 | 2 | | -0.078085 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.655869 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.655869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.032468 Printed all double excitations greater than 0.197347 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -105.8764670550632871 Iter. 1: Coupled cluster CC3 energy : -105.8798439704957843 Iter. 2: Coupled cluster CC3 energy : -105.8799990298626454 Iter. 3: Coupled cluster CC3 energy : -105.8800555159536572 Iter. 4: Coupled cluster CC3 energy : -105.8800571835447926 Iter. 5: Coupled cluster CC3 energy : -105.8800567179063705 Iter. 6: Coupled cluster CC3 energy : -105.8800567198698985 CC3 energy converged to within 0.10D-07 is -105.880056719870 Final 2-norm of the CC vector function: 2.71380022D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.6634351912 Total RSTAR energy: -105.8764670551 Total CC3 energy: -105.8800567199 +--------------------------------------------+ ! 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: 1001 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= 1.064119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8522738721 23.1915517864 2 0.9529713370 25.9316691914 3 1.0641817621 28.9578587969 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.027782847750572 @@ 1 2 -104.927085382897715 @@ 1 3 -104.815874957799238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9769 % Double Excitation Contribution : 4.0231 % ||T1||/||T2|| : 4.8843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.956757 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072804 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041793 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.073009 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.047242 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041468 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.047242 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041468 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1869 % Double Excitation Contribution : 4.8131 % ||T1||/||T2|| : 4.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.942755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.078472 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.062928 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.063488 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.057402 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045314 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.057402 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045314 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.058010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3025 % Double Excitation Contribution : 4.6975 % ||T1||/||T2|| : 4.5042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.963046 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.046140 | | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.064197 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.064197 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.051484 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.051484 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.055067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195246 Printed all double excitations greater than 0.043348 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= 1.064182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852274 23.191553 2 0.952971 25.931670 3 1.064182 28.957860 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 -104.815874911178625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9769 % Double Excitation Contribution : 4.0231 % ||T1||/||T2|| : 4.8843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.956757 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072804 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041793 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.073009 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.047242 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041468 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.047242 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041468 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1869 % Double Excitation Contribution : 4.8131 % ||T1||/||T2|| : 4.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.942755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.078472 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.062928 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.063488 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.057402 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045314 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.057402 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045314 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.058010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3025 % Double Excitation Contribution : 4.6975 % ||T1||/||T2|| : 4.5042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.963046 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.046140 | | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.064197 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.064197 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.051484 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.051484 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.055067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195246 Printed all double excitations greater than 0.043348 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= 0.952971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852229 23.190342 2 0.952968 25.931567 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.927089135486611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9923 % Double Excitation Contribution : 4.0077 % ||T1||/||T2|| : 4.8940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.956812 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072658 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041708 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.072774 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.047067 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041411 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.047067 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041411 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.046903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195951 Printed all double excitations greater than 0.040039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2097 % Double Excitation Contribution : 4.7903 % ||T1||/||T2|| : 4.4582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.942862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.078257 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.062711 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.063357 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.057230 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045267 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.057230 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045267 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.057889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043774 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.852229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852193 23.189361 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.027863345157357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0053 % Double Excitation Contribution : 3.9947 % ||T1||/||T2|| : 4.9024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.956887 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072526 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041640 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.072569 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.046923 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041366 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.046923 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041366 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.046824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195965 Printed all double excitations greater than 0.039973 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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= 0.993841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7445195823 20.2594084048 2 0.9264360229 25.2096065638 3 0.9946875430 27.0668249028 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.135537137607827 @@ 1 2 -104.953620697018295 @@ 1 3 -104.885369176821314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4313 % Double Excitation Contribution (+/-): 0.1461 % / 0.4226 % ||T1||/||T2|| : 13.2223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.476608 | | 5 5 | 1 1 | 15 | | 0.855336 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.022309 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016127 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015601 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2903 % Double Excitation Contribution (+/-): 0.3785 % / 1.3311 % ||T1||/||T2|| : 7.5823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.858370 | | 5 5 | 1 1 | 15 | | 0.485667 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.053742 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.029392 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.029392 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5436 % Double Excitation Contribution (+/-): 0.4203 % / 1.0362 % ||T1||/||T2|| : 8.2256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.964384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.031244 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.027888 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.028019 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.027888 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.028019 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.026092 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.026092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198538 Printed all double excitations greater than 0.024137 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= 0.994688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744520 20.259427 2 0.926438 25.209649 3 0.994689 27.066857 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.885368013399500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4313 % Double Excitation Contribution (+/-): 0.1461 % / 0.4226 % ||T1||/||T2|| : 13.2223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.476608 | | 5 5 | 1 1 | 15 | | 0.855335 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.022309 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016127 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015601 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2903 % Double Excitation Contribution (+/-): 0.3785 % / 1.3311 % ||T1||/||T2|| : 7.5823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.858369 | | 5 5 | 1 1 | 15 | | 0.485669 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.053742 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.029392 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.029392 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5436 % Double Excitation Contribution (+/-): 0.4203 % / 1.0362 % ||T1||/||T2|| : 8.2256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.964384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.031244 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.027888 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.028019 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.027888 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.028019 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.026092 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.026092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198538 Printed all double excitations greater than 0.024137 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= 0.926438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744490 20.258610 2 0.926433 25.209534 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 -104.953623379083098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4323 % Double Excitation Contribution (+/-): 0.1457 % / 0.4220 % ||T1||/||T2|| : 13.2339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.476625 | | 5 5 | 1 1 | 15 | | 0.855336 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.022277 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016103 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015596 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2959 % Double Excitation Contribution (+/-): 0.3773 % / 1.3267 % ||T1||/||T2|| : 7.5949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.858411 | | 5 5 | 1 1 | 15 | | 0.485648 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.053613 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.029335 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.029335 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026108 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744419 20.256668 Converged root to diff. 0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.135637855776665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4348 % Double Excitation Contribution (+/-): 0.1448 % / 0.4204 % ||T1||/||T2|| : 13.2641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.476582 | | 5 5 | 1 1 | 15 | | 0.855389 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.022182 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016045 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015584 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015036 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 1.308515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7053947011 19.1947662302 2 0.8357279744 22.7413150063 3 1.3071762740 35.5700758210 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.174662018808760 @@ 2 2 -105.044328745475397 @@ 2 3 -104.572880445906620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0476 % Double Excitation Contribution : 3.9524 % ||T1||/||T2|| : 4.9296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.973853 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.041327 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044966 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.079506 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.048166 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.054427 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.044374 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7002 % Double Excitation Contribution : 4.2998 % ||T1||/||T2|| : 4.7177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.973890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.054289 | | 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.051910 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.081848 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.043089 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042614 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048736 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.049940 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.042192 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.051981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4956 % Double Excitation Contribution : 6.5044 % ||T1||/||T2|| : 3.7913 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 | 5 | | 0.947486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.082745 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.095566 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.054118 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.085740 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.070431 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.054469 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.077770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193386 Printed all double excitations greater than 0.051007 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= 1.307176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.705394 19.194749 2 0.835727 22.741287 3 1.307177 35.570083 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.572880179237899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0476 % Double Excitation Contribution : 3.9524 % ||T1||/||T2|| : 4.9296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.973853 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.041327 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044966 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.079506 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.048166 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.054427 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.044374 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7002 % Double Excitation Contribution : 4.2998 % ||T1||/||T2|| : 4.7177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.973890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.054289 | | 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.051910 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.081848 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.043089 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042614 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048736 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.049940 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.042192 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.051981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4956 % Double Excitation Contribution : 6.5044 % ||T1||/||T2|| : 3.7913 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 | 5 | | 0.947486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.082745 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.095566 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.054118 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.085740 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.070431 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.054469 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.077770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193386 Printed all double excitations greater than 0.051007 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= 0.835727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.705282 19.191702 2 0.835546 22.736373 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= 0.835546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.705282 19.191701 2 0.835546 22.736370 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 -105.044510463086681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1059 % Double Excitation Contribution : 3.8941 % ||T1||/||T2|| : 4.9679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.974175 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.041226 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.078554 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.047994 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.053670 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.044186 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7757 % Double Excitation Contribution : 4.2243 % ||T1||/||T2|| : 4.7616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.974309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.053487 | | 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.051331 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.080882 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.042525 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042444 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048312 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.049385 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.042041 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.051347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041106 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.705282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.705258 19.191048 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.174798646700722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1193 % Double Excitation Contribution : 3.8807 % ||T1||/||T2|| : 4.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.974248 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.041199 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044387 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.078334 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.047952 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.053500 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.044140 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039399 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 1.294550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6059673030 16.4892090998 2 0.8113024738 22.0766633258 3 1.2935945404 35.2004980508 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.274089416901191 @@ 2 2 -105.068754246041749 @@ 2 3 -104.586462179466736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2315 % Double Excitation Contribution (+/-): 0.1342 % / 0.6344 % ||T1||/||T2|| : 11.3630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.976240 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017814 | | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018473 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019789 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025500 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021605 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8052 % Double Excitation Contribution (+/-): 0.2546 % / 0.9402 % ||T1||/||T2|| : 9.0936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.983269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.027212 | | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.026189 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028515 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.027043 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3899 % Double Excitation Contribution (+/-): 0.2408 % / 1.3693 % ||T1||/||T2|| : 7.8171 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 | 5 | | 0.939823 | | 6 5 | 2 1 | 12 | | 0.277336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.044774 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.037588 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026390 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.050426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025378 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= 1.293595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605966 16.489185 2 0.811301 22.076626 3 1.293594 35.200472 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.586463122911482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2315 % Double Excitation Contribution (+/-): 0.1342 % / 0.6344 % ||T1||/||T2|| : 11.3630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.976240 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017814 | | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018473 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019789 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025500 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021605 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8052 % Double Excitation Contribution (+/-): 0.2546 % / 0.9402 % ||T1||/||T2|| : 9.0936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.983269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.027212 | | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.026189 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028515 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.027043 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3899 % Double Excitation Contribution (+/-): 0.2408 % / 1.3693 % ||T1||/||T2|| : 7.8171 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 | 5 | | 0.939823 | | 6 5 | 2 1 | 12 | | 0.277336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.044774 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.037588 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026390 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.050426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025378 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= 0.811301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605816 16.485079 2 0.811152 22.072560 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= 0.811152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605815 16.485076 2 0.811152 22.072556 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 -105.068905205672920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2417 % Double Excitation Contribution (+/-): 0.1323 % / 0.6260 % ||T1||/||T2|| : 11.4402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.976320 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017573 | | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018254 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019719 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025190 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021523 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8272 % Double Excitation Contribution (+/-): 0.2494 % / 0.9234 % ||T1||/||T2|| : 9.1796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.983338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.026783 | | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.025848 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028289 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.026749 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021659 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605770 16.483840 Converged root to diff. 0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.274286719477701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2454 % Double Excitation Contribution (+/-): 0.1317 % / 0.6229 % ||T1||/||T2|| : 11.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.976356 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017485 | | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018187 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019695 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025076 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021489 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017374 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 1.308515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7053947011 19.1947662300 2 0.8357279744 22.7413150061 3 1.3071762739 35.5700758196 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.174662018816264 @@ 3 2 -105.044328745483128 @@ 3 3 -104.572880445956471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0476 % Double Excitation Contribution : 3.9524 % ||T1||/||T2|| : 4.9296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.973853 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.041327 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044966 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.054427 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.044374 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.079506 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.048166 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7002 % Double Excitation Contribution : 4.2998 % ||T1||/||T2|| : 4.7177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.973890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.054289 | | 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.051910 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.081848 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.043089 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042192 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048736 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.051981 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042614 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.049940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4956 % Double Excitation Contribution : 6.5044 % ||T1||/||T2|| : 3.7913 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 | 6 | | 0.947486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.095566 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.054118 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.082745 | | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.085740 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.070431 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.077770 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.054469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193386 Printed all double excitations greater than 0.051007 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= 1.307176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.705394 19.194749 2 0.835727 22.741287 3 1.307177 35.570083 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.572880179287736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0476 % Double Excitation Contribution : 3.9524 % ||T1||/||T2|| : 4.9296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.973853 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.041327 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044966 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.054427 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.044374 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.079506 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.048166 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7002 % Double Excitation Contribution : 4.2998 % ||T1||/||T2|| : 4.7177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.973890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.054289 | | 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.051910 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.081848 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.043089 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042192 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048736 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.051981 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042614 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.049940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4956 % Double Excitation Contribution : 6.5044 % ||T1||/||T2|| : 3.7913 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 | 6 | | 0.947486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.095566 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.054118 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.082745 | | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.085740 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.070431 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.077770 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.054469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193386 Printed all double excitations greater than 0.051007 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= 0.835727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.705282 19.191702 2 0.835546 22.736373 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= 0.835546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.705282 19.191701 2 0.835546 22.736370 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 -105.044510463090688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1059 % Double Excitation Contribution : 3.8941 % ||T1||/||T2|| : 4.9679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.974175 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.041226 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.053670 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.044186 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.078554 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.047994 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7757 % Double Excitation Contribution : 4.2243 % ||T1||/||T2|| : 4.7616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.974309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.053487 | | 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.051331 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.080882 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.042525 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042041 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048312 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.051347 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042444 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.049385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195730 Printed all double excitations greater than 0.041106 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.705282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.705258 19.191048 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.174798646706108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1193 % Double Excitation Contribution : 3.8807 % ||T1||/||T2|| : 4.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.974248 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.041199 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044387 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.053500 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.044140 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.078334 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.047952 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039399 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 1.294550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6059673030 16.4892090997 2 0.8113024738 22.0766633257 3 1.2935945404 35.2004980497 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.274089416901546 @@ 3 2 -105.068754246048115 @@ 3 3 -104.586462179509496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2315 % Double Excitation Contribution (+/-): 0.1342 % / 0.6344 % ||T1||/||T2|| : 11.3630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.976240 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017814 | | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018473 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025500 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021605 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019789 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8052 % Double Excitation Contribution (+/-): 0.2546 % / 0.9402 % ||T1||/||T2|| : 9.0936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.983269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.027212 | | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.026189 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028515 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.026645 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.027043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3899 % Double Excitation Contribution (+/-): 0.2408 % / 1.3693 % ||T1||/||T2|| : 7.8171 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 | 6 | | 0.939823 | | 7 5 | 2 1 | 12 | | 0.277336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.037588 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026390 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.044774 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.050426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025378 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= 1.293595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605966 16.489185 2 0.811301 22.076626 3 1.293594 35.200472 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.586463122954228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2315 % Double Excitation Contribution (+/-): 0.1342 % / 0.6344 % ||T1||/||T2|| : 11.3630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.976240 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017814 | | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018473 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025500 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021605 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019789 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8052 % Double Excitation Contribution (+/-): 0.2546 % / 0.9402 % ||T1||/||T2|| : 9.0936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.983269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.027212 | | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.026189 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028515 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.026645 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.027043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3899 % Double Excitation Contribution (+/-): 0.2408 % / 1.3693 % ||T1||/||T2|| : 7.8171 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 | 6 | | 0.939823 | | 7 5 | 2 1 | 12 | | 0.277336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.037588 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026390 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.044774 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.050426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025378 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= 0.811301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605816 16.485079 2 0.811152 22.072560 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= 0.811152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605815 16.485076 2 0.811152 22.072556 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 -105.068905205676799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2417 % Double Excitation Contribution (+/-): 0.1323 % / 0.6260 % ||T1||/||T2|| : 11.4402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.976320 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017573 | | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018254 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025190 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021523 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019719 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8272 % Double Excitation Contribution (+/-): 0.2494 % / 0.9234 % ||T1||/||T2|| : 9.1796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.983338 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.026783 | | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.025848 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028289 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.026329 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021659 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605770 16.483840 Converged root to diff. 0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.274286719479363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2454 % Double Excitation Contribution (+/-): 0.1317 % / 0.6229 % ||T1||/||T2|| : 11.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.976356 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017485 | | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018187 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025076 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021489 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019695 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017374 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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= 1.339416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1980332102 32.6001419804 2 1.2035546514 32.7503880357 3 1.2677796635 34.4980395177 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.682023509621544 @@ 4 2 -104.676502068515347 @@ 4 3 -104.612277056348560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9815 % Double Excitation Contribution : 4.0185 % ||T1||/||T2|| : 4.8872 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 | 5 | | 0.692733 | | 3 2 | 1 1 | 3 | | 0.692733 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042154 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.042010 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040879 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043683 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.042010 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042154 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043683 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7706 % Double Excitation Contribution : 4.2294 % ||T1||/||T2|| : 4.7586 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 | 5 | | -0.691989 | | 3 2 | 1 1 | 3 | | 0.691989 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.042251 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043979 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.042251 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.043979 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.045349 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4502 % Double Excitation Contribution : 99.5498 % ||T1||/||T2|| : 0.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.052829 | | 8 5 | 1 1 | 7 | | 0.039377 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.739418 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.599903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.013420 Printed all double excitations greater than 0.199549 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= 1.267780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.198034 32.600160 2 1.203556 32.750434 3 1.269228 34.537450 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= 1.269228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.198034 32.600171 2 1.203557 32.750446 3 1.269199 34.536667 Converged root to diff. 0.000029 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.610857528607966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.6002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9954 % Double Excitation Contribution : 4.0046 % ||T1||/||T2|| : 4.8960 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 | 5 | | 0.692783 | | 3 2 | 1 1 | 3 | | 0.692783 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042087 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.041899 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040808 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043574 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.041899 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042087 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043574 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7868 % Double Excitation Contribution : 4.2132 % ||T1||/||T2|| : 4.7681 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 | 5 | | -0.692048 | | 3 2 | 1 1 | 3 | | 0.692048 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.042144 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043871 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.042144 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.043871 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.045129 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4525 % Double Excitation Contribution : 99.5475 % ||T1||/||T2|| : 0.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.053007 | | 8 5 | 1 1 | 7 | | 0.039457 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.739542 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.599430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.013453 Printed all double excitations greater than 0.199547 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= 1.203557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.198036 32.600206 2 1.203558 32.750469 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.676499110082219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.6002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0074 % Double Excitation Contribution : 3.9926 % ||T1||/||T2|| : 4.9037 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 | 5 | | 0.692826 | | 3 2 | 1 1 | 3 | | 0.692826 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042032 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.041807 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040752 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043479 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.041807 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042032 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043479 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8004 % Double Excitation Contribution : 4.1996 % ||T1||/||T2|| : 4.7762 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 | 5 | | -0.692097 | | 3 2 | 1 1 | 3 | | 0.692097 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.042050 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043777 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.042050 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.043777 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.044951 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.044951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195755 Printed all double excitations greater than 0.040986 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.198036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.198034 32.600164 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 -104.682022691950394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.6002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0074 % Double Excitation Contribution : 3.9926 % ||T1||/||T2|| : 4.9037 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 | 5 | | 0.692826 | | 3 2 | 1 1 | 3 | | 0.692826 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042032 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.041807 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040752 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043479 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.041807 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042032 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043479 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039963 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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= 1.311453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1800962510 32.1120524904 2 1.2053912709 32.8003649947 3 1.2398522388 33.7380956342 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.699960468880121 @@ 4 2 -104.674665449011044 @@ 4 3 -104.640204481047746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8277 % Double Excitation Contribution (+/-): 0.2318 % / 0.9405 % ||T1||/||T2|| : 9.1816 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 | 5 | | 0.702840 | | 3 2 | 1 1 | 3 | | 0.702840 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022455 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6754 % Double Excitation Contribution (+/-): 0.2427 % / 1.0820 % ||T1||/||T2|| : 8.6310 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 | 5 | | -0.702404 | | 3 2 | 1 1 | 3 | | 0.702404 | +-----------------------------------------------------------------------------+ | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.023468 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.023468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0755 % Double Excitation Contribution (+/-): 2.0147 % / 97.9098 % ||T1||/||T2|| : 0.0275 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 | 5 | | -0.019396 | | 3 2 | 1 1 | 3 | | 0.019396 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.726740 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.593039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.005495 Printed all double excitations greater than 0.199924 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= 1.239852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.180090 32.111880 2 1.205395 32.800461 3 1.241281 33.776971 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= 1.241281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.180091 32.111920 2 1.205396 32.800501 3 1.241253 33.776213 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.638803681217539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8320 % Double Excitation Contribution (+/-): 0.2309 % / 0.9371 % ||T1||/||T2|| : 9.1985 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 | 5 | | 0.702856 | | 3 2 | 1 1 | 3 | | 0.702856 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022408 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6810 % Double Excitation Contribution (+/-): 0.2416 % / 1.0774 % ||T1||/||T2|| : 8.6495 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 | 5 | | -0.702424 | | 3 2 | 1 1 | 3 | | 0.702424 | +-----------------------------------------------------------------------------+ | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.023338 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.023338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0729 % Double Excitation Contribution (+/-): 2.0232 % / 97.9039 % ||T1||/||T2|| : 0.0270 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 | 5 | | -0.019053 | | 3 2 | 1 1 | 3 | | 0.019053 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.726887 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.592416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.005399 Printed all double excitations greater than 0.199927 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= 1.205396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.180088 32.111838 2 1.205399 32.800562 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.674658210459157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8337 % Double Excitation Contribution (+/-): 0.2305 % / 0.9357 % ||T1||/||T2|| : 9.2057 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 | 5 | | 0.702862 | | 3 2 | 1 1 | 3 | | 0.702862 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022389 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6831 % Double Excitation Contribution (+/-): 0.2412 % / 1.0757 % ||T1||/||T2|| : 8.6566 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 | 5 | | -0.702432 | | 3 2 | 1 1 | 3 | | 0.702432 | +-----------------------------------------------------------------------------+ | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.023305 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.023305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022951 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.180088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.180086 32.111779 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.699970502874748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8354 % Double Excitation Contribution (+/-): 0.2302 % / 0.9344 % ||T1||/||T2|| : 9.2122 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 | 5 | | 0.702868 | | 3 2 | 1 1 | 3 | | 0.702868 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022369 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021583 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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= 1.014894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8348184558 22.7165657469 2 0.9299923787 25.3063799279 3 1.0151388674 27.6233337480 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.045238264048962 @@ 5 2 -104.950064341217001 @@ 5 3 -104.864917852444506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2147 % Double Excitation Contribution : 4.7853 % ||T1||/||T2|| : 4.4606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.426093 | | 5 1 | 1 2 | 7 | | 0.870700 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.098361 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.107845 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.046580 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.045032 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.052285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195156 Printed all double excitations greater than 0.043751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8116 % Double Excitation Contribution : 5.1884 % ||T1||/||T2|| : 4.2748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.880714 | | 5 1 | 1 2 | 7 | | 0.408907 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.047121 | | 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.045926 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.058091 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.058091 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.047121 | | 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.045926 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.099659 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.056041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194743 Printed all double excitations greater than 0.045556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9646 % Double Excitation Contribution : 5.0354 % ||T1||/||T2|| : 4.3427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.895062 | | 6 2 | 1 1 | 13 | | 0.265658 | | 7 3 | 1 1 | 16 | | 0.265658 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.086423 | | 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.077944 | | 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.077944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194900 Printed all double excitations greater than 0.044880 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= 1.015139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834819 22.716568 2 0.929992 25.306383 3 1.015139 27.623335 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 -104.864917824573226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2147 % Double Excitation Contribution : 4.7853 % ||T1||/||T2|| : 4.4606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.426093 | | 5 1 | 1 2 | 7 | | 0.870700 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.098361 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.107845 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.046580 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.045032 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.052285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195156 Printed all double excitations greater than 0.043751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8116 % Double Excitation Contribution : 5.1884 % ||T1||/||T2|| : 4.2748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.880713 | | 5 1 | 1 2 | 7 | | 0.408908 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.047121 | | 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.045926 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.058091 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.058091 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.047121 | | 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.045926 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.099659 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.056041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194743 Printed all double excitations greater than 0.045556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9646 % Double Excitation Contribution : 5.0354 % ||T1||/||T2|| : 4.3427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.895062 | | 6 2 | 1 1 | 13 | | 0.265658 | | 7 3 | 1 1 | 16 | | 0.265658 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.086423 | | 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.077944 | | 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.077944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194900 Printed all double excitations greater than 0.044880 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= 0.929992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834814 22.716451 2 0.930000 25.306600 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -104.950056271333182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2286 % Double Excitation Contribution : 4.7714 % ||T1||/||T2|| : 4.4675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.426123 | | 5 1 | 1 2 | 7 | | 0.870765 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.098182 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.107614 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.046602 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.044997 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.052261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195170 Printed all double excitations greater than 0.043687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8315 % Double Excitation Contribution : 5.1685 % ||T1||/||T2|| : 4.2834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.880780 | | 5 1 | 1 2 | 7 | | 0.409005 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046980 | | 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.045885 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.057943 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.057943 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046980 | | 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.045885 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.099434 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.055923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045469 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.834814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834810 22.716340 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -105.045246551207740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2432 % Double Excitation Contribution : 4.7568 % ||T1||/||T2|| : 4.4747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.426077 | | 5 1 | 1 2 | 7 | | 0.870871 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.097995 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.107371 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.046615 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.044963 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.052231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.043620 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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= 0.973559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7561832346 20.5767925297 2 0.9174126040 24.9640668476 3 0.9746725166 26.5221883286 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.123873485274373 @@ 5 2 -104.962644115827999 @@ 5 3 -104.905384203250193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3947 % Double Excitation Contribution (+/-): 0.1142 % / 0.4911 % ||T1||/||T2|| : 12.8144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.590713 | | 5 1 | 1 2 | 7 | | 0.772656 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.018019 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017437 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015773 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015773 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.017821 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016187 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2705 % Double Excitation Contribution (+/-): 0.3630 % / 1.3665 % ||T1||/||T2|| : 7.5380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.794158 | | 5 1 | 1 2 | 7 | | 0.590216 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.034115 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.027977 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.028241 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.027926 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.027926 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.028241 | | 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8809 % Double Excitation Contribution (+/-): 0.1896 % / 0.9295 % ||T1||/||T2|| : 9.4001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.839574 | | 6 2 | 1 1 | 13 | | -0.335700 | | 7 3 | 1 1 | 16 | | -0.335700 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.021788 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.021788 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.023596 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.023596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021157 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= 0.974673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756184 20.576820 2 0.917415 24.964122 3 0.974674 26.522217 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 -104.905383149174298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3947 % Double Excitation Contribution (+/-): 0.1142 % / 0.4911 % ||T1||/||T2|| : 12.8145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.590716 | | 5 1 | 1 2 | 7 | | 0.772654 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.018019 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017437 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015773 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015773 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.017821 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016187 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2705 % Double Excitation Contribution (+/-): 0.3630 % / 1.3665 % ||T1||/||T2|| : 7.5380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.794157 | | 5 1 | 1 2 | 7 | | 0.590219 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.034115 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.027977 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.028241 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.027926 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.027926 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.028241 | | 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8809 % Double Excitation Contribution (+/-): 0.1896 % / 0.9295 % ||T1||/||T2|| : 9.4000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.839574 | | 6 2 | 1 1 | 13 | | -0.335700 | | 7 3 | 1 1 | 16 | | -0.335700 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.021788 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.021788 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.023596 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.023596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021157 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= 0.917415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756159 20.576125 2 0.917408 24.963930 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -104.962649129510851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3957 % Double Excitation Contribution (+/-): 0.1139 % / 0.4903 % ||T1||/||T2|| : 12.8252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.590687 | | 5 1 | 1 2 | 7 | | 0.772689 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.017986 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017418 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015750 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015750 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.017792 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016164 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2748 % Double Excitation Contribution (+/-): 0.3619 % / 1.3633 % ||T1||/||T2|| : 7.5474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.794169 | | 5 1 | 1 2 | 7 | | 0.590237 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.034067 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.027918 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.028193 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.027880 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.027880 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.028193 | | 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026270 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.756159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756098 20.574482 Converged root to diff. 0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -105.123958401803122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3990 % Double Excitation Contribution (+/-): 0.1132 % / 0.4878 % ||T1||/||T2|| : 12.8602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.590610 | | 5 1 | 1 2 | 7 | | 0.772788 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.017876 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017355 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015680 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015680 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.017683 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016089 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015505 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.246244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6863071970 18.6753688236 2 0.8078007776 21.9813773241 3 1.2453479539 33.8876416480 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.193749522870931 @@ 6 2 -105.072255942280847 @@ 6 3 -104.634708765995285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8028 % Double Excitation Contribution : 4.1972 % ||T1||/||T2|| : 4.7776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.960804 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.071713 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045215 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.049856 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041514 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060620 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.062429 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.046792 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.050423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3108 % Double Excitation Contribution : 3.6892 % ||T1||/||T2|| : 5.1094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.971811 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041763 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.051192 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.050301 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.042171 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041911 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071689 | | 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.043055 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9866 % Double Excitation Contribution : 6.0134 % ||T1||/||T2|| : 3.9534 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 | 7 | | 0.962705 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067835 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.091336 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.055929 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.072209 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.106775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193893 Printed all double excitations greater than 0.049045 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= 1.245348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686306 18.675347 2 0.807801 21.981371 3 1.245348 33.887633 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 -104.634709079984177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8028 % Double Excitation Contribution : 4.1972 % ||T1||/||T2|| : 4.7776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.960804 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.071713 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045215 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.049856 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041514 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060620 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.062429 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.046792 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.050423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3108 % Double Excitation Contribution : 3.6892 % ||T1||/||T2|| : 5.1094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.971811 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041763 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.051192 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.050301 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.042171 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041911 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071689 | | 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.043055 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9866 % Double Excitation Contribution : 6.0134 % ||T1||/||T2|| : 3.9534 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 | 7 | | 0.962705 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067835 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.091336 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.055929 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.072209 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.106775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193893 Printed all double excitations greater than 0.049045 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= 0.807801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686100 18.669738 2 0.807767 21.980447 Converged root to diff. 0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -105.072290145472138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8718 % Double Excitation Contribution : 4.1282 % ||T1||/||T2|| : 4.8191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.961152 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.070974 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045066 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.049260 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041363 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060159 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.061510 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.046274 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.049564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3602 % Double Excitation Contribution : 3.6398 % ||T1||/||T2|| : 5.1453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.972086 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041625 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.050628 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.049794 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.042017 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041553 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071033 | | 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.042625 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.053753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038156 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686056 18.668522 Converged root to diff. 0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -105.194001153793351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8879 % Double Excitation Contribution : 4.1121 % ||T1||/||T2|| : 4.8289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.961235 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.070805 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045032 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.049126 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041326 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060046 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.061299 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.046153 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.049371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195845 Printed all double excitations greater than 0.040557 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 1.232306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6301905780 17.1483579433 2 0.7973886030 21.6980476395 3 1.2320241752 33.5250831885 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.249866141873810 @@ 6 2 -105.082668116919237 @@ 6 3 -104.648032544625977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0548 % Double Excitation Contribution (+/-): 0.1922 % / 0.7530 % ||T1||/||T2|| : 10.2372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.968386 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019984 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.026133 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021765 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024813 | | 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023741 | | 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.020000 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.021528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0397 % Double Excitation Contribution (+/-): 0.1546 % / 0.8057 % ||T1||/||T2|| : 10.1556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.981526 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021005 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.025935 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026184 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021181 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023179 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3018 % Double Excitation Contribution (+/-): 0.3260 % / 1.3722 % ||T1||/||T2|| : 7.6083 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 | 7 | | 0.979992 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.032731 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.047750 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029613 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.044086 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.039506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026063 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= 1.232024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630190 17.148347 2 0.797388 21.698041 3 1.232024 33.525070 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -104.648033020946556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0548 % Double Excitation Contribution (+/-): 0.1922 % / 0.7530 % ||T1||/||T2|| : 10.2372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.968386 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019984 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.026133 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021765 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024813 | | 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023741 | | 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.020000 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.021528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0397 % Double Excitation Contribution (+/-): 0.1546 % / 0.8057 % ||T1||/||T2|| : 10.1556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.981526 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021005 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.025935 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026184 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021181 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023179 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3018 % Double Excitation Contribution (+/-): 0.3260 % / 1.3722 % ||T1||/||T2|| : 7.6083 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 | 7 | | 0.979992 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.032731 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.047750 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029613 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.044086 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.039506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026063 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= 0.797388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630004 17.143270 2 0.797344 21.696841 Converged root to diff. 0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -105.082712478316338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0699 % Double Excitation Contribution (+/-): 0.1889 % / 0.7412 % ||T1||/||T2|| : 10.3207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.968517 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019925 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.025850 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021691 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024617 | | 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023414 | | 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019782 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.021156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0524 % Double Excitation Contribution (+/-): 0.1524 % / 0.7952 % ||T1||/||T2|| : 10.2239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.981547 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.020942 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.025664 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.025933 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021108 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022930 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019469 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.630004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629948 17.141750 Converged root to diff. 0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -105.250108971984858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0747 % Double Excitation Contribution (+/-): 0.1878 % / 0.7375 % ||T1||/||T2|| : 10.3477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.968558 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019904 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.025762 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021667 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024558 | | 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023310 | | 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019712 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.021041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019238 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.246244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6863071970 18.6753688238 2 0.8078007776 21.9813773239 3 1.2453479538 33.8876416465 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.193749522863456 @@ 7 2 -105.072255942286603 @@ 7 3 -104.634708766047794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8028 % Double Excitation Contribution : 4.1972 % ||T1||/||T2|| : 4.7776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.960804 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.049856 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045215 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041514 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.071713 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060620 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.062429 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.046792 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.050423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3108 % Double Excitation Contribution : 3.6892 % ||T1||/||T2|| : 5.1094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.971811 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.042171 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041763 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.050301 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.051192 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041911 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071689 | | 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.043055 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9866 % Double Excitation Contribution : 6.0134 % ||T1||/||T2|| : 3.9534 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 | 8 | | 0.962705 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067835 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.091336 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.072209 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.055929 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.106775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193893 Printed all double excitations greater than 0.049045 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= 1.245348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686306 18.675347 2 0.807801 21.981371 3 1.245348 33.887633 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 -104.634709080036700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8028 % Double Excitation Contribution : 4.1972 % ||T1||/||T2|| : 4.7776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.960804 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.049856 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045215 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041514 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.071713 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060620 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.062429 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.046792 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.050423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3108 % Double Excitation Contribution : 3.6892 % ||T1||/||T2|| : 5.1094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.971811 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.042171 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041763 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.050301 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.051192 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041911 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071689 | | 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.043055 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9866 % Double Excitation Contribution : 6.0134 % ||T1||/||T2|| : 3.9534 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 | 8 | | 0.962705 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067835 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.091336 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.072209 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.055929 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.106775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193893 Printed all double excitations greater than 0.049045 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= 0.807801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686100 18.669738 2 0.807767 21.980447 Converged root to diff. 0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -105.072290145476359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8718 % Double Excitation Contribution : 4.1282 % ||T1||/||T2|| : 4.8191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.961152 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.049260 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045066 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041363 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.070974 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060159 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.061510 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.046274 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.049564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3602 % Double Excitation Contribution : 3.6398 % ||T1||/||T2|| : 5.1453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.972086 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.042017 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041625 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.049794 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.050628 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.041553 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071033 | | 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.042625 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.053753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038156 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686056 18.668522 Converged root to diff. 0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -105.194001153786132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8879 % Double Excitation Contribution : 4.1121 % ||T1||/||T2|| : 4.8289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.961235 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.049126 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045032 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041326 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.070805 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.060046 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.061299 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.046153 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.049371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195845 Printed all double excitations greater than 0.040557 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 1.232306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6301905780 17.1483579433 2 0.7973886029 21.6980476395 3 1.2320241752 33.5250831874 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.249866141874151 @@ 7 2 -105.082668116920942 @@ 7 3 -104.648032544668084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0548 % Double Excitation Contribution (+/-): 0.1922 % / 0.7530 % ||T1||/||T2|| : 10.2372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.968386 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.026133 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019984 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021765 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024813 | | 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023741 | | 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.020000 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.021528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0397 % Double Excitation Contribution (+/-): 0.1546 % / 0.8057 % ||T1||/||T2|| : 10.1556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.981526 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021181 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021005 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026184 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.025935 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023179 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3018 % Double Excitation Contribution (+/-): 0.3260 % / 1.3722 % ||T1||/||T2|| : 7.6083 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 | 8 | | 0.979992 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.032731 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.047750 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.044086 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029613 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.039506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026063 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= 1.232024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630190 17.148347 2 0.797388 21.698041 3 1.232024 33.525070 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -104.648033020988649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0548 % Double Excitation Contribution (+/-): 0.1922 % / 0.7530 % ||T1||/||T2|| : 10.2372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.968386 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.026133 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019984 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021765 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024813 | | 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023741 | | 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.020000 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.021528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0397 % Double Excitation Contribution (+/-): 0.1546 % / 0.8057 % ||T1||/||T2|| : 10.1556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.981526 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021181 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021005 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026184 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.025935 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023179 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3018 % Double Excitation Contribution (+/-): 0.3260 % / 1.3722 % ||T1||/||T2|| : 7.6083 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 | 8 | | 0.979992 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.032731 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.047750 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.044086 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029613 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.039506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026063 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= 0.797388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630004 17.143270 2 0.797344 21.696841 Converged root to diff. 0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -105.082712478317333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0699 % Double Excitation Contribution (+/-): 0.1889 % / 0.7412 % ||T1||/||T2|| : 10.3207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.968517 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.025850 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019925 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021691 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024617 | | 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023414 | | 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019782 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.021156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0524 % Double Excitation Contribution (+/-): 0.1524 % / 0.7952 % ||T1||/||T2|| : 10.2239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.981547 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021108 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.020942 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.025933 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.025664 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022930 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019469 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.630004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629948 17.141750 Converged root to diff. 0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -105.250108971986293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0747 % Double Excitation Contribution (+/-): 0.1878 % / 0.7375 % ||T1||/||T2|| : 10.3477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.968558 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.025762 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019904 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021667 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024558 | | 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023310 | | 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019712 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.021041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019238 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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= 1.447886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0464763598 28.4760702929 2 1.0496534106 28.5625222427 3 1.3737201468 37.3808267118 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.833580360080390 @@ 8 2 -104.830403309286623 @@ 8 3 -104.506336573058775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3795 % Double Excitation Contribution : 4.6205 % ||T1||/||T2|| : 4.5434 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 | 6 | | 0.682850 | | 7 2 | 1 1 | 3 | | 0.682850 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.079819 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.079819 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.044120 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.044120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0469 % Double Excitation Contribution : 2.9531 % ||T1||/||T2|| : 5.7326 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 | 6 | | 0.687043 | | 7 2 | 1 1 | 3 | | -0.687043 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.043809 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.038772 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036895 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043809 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036895 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.038772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0211 % Double Excitation Contribution : 99.9789 % ||T1||/||T2|| : 0.0145 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 | 6 | | 0.010227 | | 7 2 | 1 1 | 3 | | -0.010227 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.340796 | | 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.384220 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.456808 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.340796 | | 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.384220 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.456808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.002903 Printed all double excitations greater than 0.199979 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= 1.373720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046485 28.476293 2 1.049616 28.561498 3 1.375371 37.425747 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= 1.375371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046485 28.476305 2 1.049617 28.561538 3 1.375338 37.424852 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -104.504718681619849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4040 % Double Excitation Contribution : 4.5960 % ||T1||/||T2|| : 4.5561 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 | 6 | | 0.682939 | | 7 2 | 1 1 | 3 | | 0.682939 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.079403 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.079403 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.043961 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195350 Printed all double excitations greater than 0.042877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0569 % Double Excitation Contribution : 2.9431 % ||T1||/||T2|| : 5.7427 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 | 6 | | 0.687084 | | 7 2 | 1 1 | 3 | | -0.687084 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.043652 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.038633 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036803 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043652 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036803 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.038633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0204 % Double Excitation Contribution : 99.9796 % ||T1||/||T2|| : 0.0143 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 | 6 | | 0.010077 | | 7 2 | 1 1 | 3 | | -0.010077 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.338483 | | 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.384653 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.458050 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.338483 | | 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.384653 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.458050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.002860 Printed all double excitations greater than 0.199980 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= 1.049617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046521 28.477293 2 1.049488 28.558026 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= 1.049488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046521 28.477292 2 1.049488 28.558024 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 -104.830568617417313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4966 % Double Excitation Contribution : 4.5034 % ||T1||/||T2|| : 4.6050 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 | 6 | | 0.683280 | | 7 2 | 1 1 | 3 | | 0.683280 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.077815 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.077815 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.043375 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195445 Printed all double excitations greater than 0.042442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0962 % Double Excitation Contribution : 2.9038 % ||T1||/||T2|| : 5.7825 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 | 6 | | 0.687231 | | 7 2 | 1 1 | 3 | | -0.687231 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.043045 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.038086 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036443 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043045 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036443 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.038086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034081 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046521 28.477276 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -104.833536068841696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4966 % Double Excitation Contribution : 4.5034 % ||T1||/||T2|| : 4.6050 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 | 6 | | 0.683280 | | 7 2 | 1 1 | 3 | | 0.683280 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.077815 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.077815 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.043375 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.043375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195445 Printed all double excitations greater than 0.042442 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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= 1.333853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0205013933 27.7692555007 2 1.0426799663 28.3727651697 3 1.2601959200 34.2916753591 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.859555326538512 @@ 8 2 -104.837376753619125 @@ 8 3 -104.619860799864810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1573 % Double Excitation Contribution (+/-): 0.1934 % / 0.6494 % ||T1||/||T2|| : 10.8472 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 | 6 | | 0.689208 | | 7 2 | 1 1 | 3 | | 0.689208 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.021350 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.018815 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.021350 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.018815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5328 % Double Excitation Contribution (+/-): 0.2531 % / 1.2142 % ||T1||/||T2|| : 8.1948 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 | 6 | | -0.691676 | | 7 2 | 1 1 | 3 | | 0.691676 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.043253 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.043253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8507 % Double Excitation Contribution (+/-): 0.5999 % / 97.5495 % ||T1||/||T2|| : 0.1373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.115022 | | 8 1 | 1 2 | 2 | | -0.072331 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.664177 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.664177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.027208 Printed all double excitations greater than 0.198141 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= 1.260196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020458 27.768079 2 1.042694 28.373155 3 1.261731 34.333447 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= 1.261731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020460 27.768138 2 1.042696 28.373204 3 1.261700 34.332614 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -104.618356322122708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1600 % Double Excitation Contribution (+/-): 0.1925 % / 0.6475 % ||T1||/||T2|| : 10.8649 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 | 6 | | 0.689226 | | 7 2 | 1 1 | 3 | | 0.689226 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.021294 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.018770 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.021294 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.018770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5403 % Double Excitation Contribution (+/-): 0.2517 % / 1.2079 % ||T1||/||T2|| : 8.2164 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 | 6 | | -0.691708 | | 7 2 | 1 1 | 3 | | 0.691708 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.043053 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.043053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8636 % Double Excitation Contribution (+/-): 0.5990 % / 97.5374 % ||T1||/||T2|| : 0.1378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.115523 | | 8 1 | 1 2 | 2 | | -0.072443 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.663963 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.663963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.027303 Printed all double excitations greater than 0.198128 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= 1.042696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020346 27.765022 2 1.042751 28.374706 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -104.837305441245263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1682 % Double Excitation Contribution (+/-): 0.1901 % / 0.6417 % ||T1||/||T2|| : 10.9187 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 | 6 | | 0.689263 | | 7 2 | 1 1 | 3 | | 0.689263 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.021103 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.018599 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.021103 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.018599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5622 % Double Excitation Contribution (+/-): 0.2483 % / 1.1895 % ||T1||/||T2|| : 8.2796 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 | 6 | | -0.691790 | | 7 2 | 1 1 | 3 | | 0.691790 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042417 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023982 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020339 27.764850 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -104.859717237273429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1689 % Double Excitation Contribution (+/-): 0.1899 % / 0.6412 % ||T1||/||T2|| : 10.9238 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 | 6 | | 0.689265 | | 7 2 | 1 1 | 3 | | 0.689265 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.021087 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.018585 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.021087 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.018585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018232 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.6634351912 Total MP2 energy: -105.8605231299 Total CC2 energy: -105.8611421641 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8567227 | 23.31261 | 188028.903 | 97.65 | | ^1Ag | 2 | 0.9583386 | 26.07772 | 210331.008 | 97.06 | | ^1Ag | 3 | 1.0734650 | 29.21047 | 235598.327 | 97.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7442105 | 20.25100 | 163335.330 | 99.65 | | ^3Ag | 2 | 0.9282242 | 25.25826 | 203721.654 | 98.84 | | ^3Ag | 3 | 1.0012864 | 27.24639 | 219756.965 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7087379 | 19.28574 | 155549.981 | 97.72 | | ^1B3u | 2 | 0.8428749 | 22.93579 | 184989.659 | 97.56 | | ^1B3u | 3 | 1.3197712 | 35.91280 | 289656.294 | 97.26 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6059824 | 16.48962 | 132997.764 | 99.50 | | ^3B3u | 2 | 0.8173665 | 22.24167 | 179391.213 | 99.28 | | ^3B3u | 3 | 1.3039552 | 35.48243 | 286185.079 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7087379 | 19.28574 | 155549.981 | 97.72 | | ^1B2u | 2 | 0.8428749 | 22.93579 | 184989.659 | 97.56 | | ^1B2u | 3 | 1.3197712 | 35.91280 | 289656.294 | 97.26 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6059824 | 16.48962 | 132997.764 | 99.50 | | ^3B2u | 2 | 0.8173665 | 22.24167 | 179391.213 | 99.28 | | ^3B2u | 3 | 1.3039552 | 35.48243 | 286185.079 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2087503 | 32.89177 | 265290.027 | 97.93 | | ^1B1g | 2 | 1.2158197 | 33.08414 | 266841.568 | 98.01 | | ^1B1g | 3 | 1.7514049 | 47.65815 | 384388.946 | 97.74 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1905012 | 32.39519 | 261284.812 | 99.40 | | ^3B1g | 2 | 1.2177356 | 33.13627 | 267262.073 | 99.34 | | ^3B1g | 3 | 1.7371917 | 47.27139 | 381269.503 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8413616 | 22.89461 | 184657.531 | 97.30 | | ^1B1u | 2 | 0.9316863 | 25.35247 | 204481.496 | 96.87 | | ^1B1u | 3 | 1.0220121 | 27.81036 | 224305.720 | 97.44 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7567977 | 20.59351 | 166097.891 | 99.63 | | ^3B1u | 2 | 0.9187886 | 25.00151 | 201650.783 | 98.81 | | ^3B1u | 3 | 0.9792042 | 26.64550 | 214910.476 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6892239 | 18.75474 | 151267.169 | 97.47 | | ^1B2g | 2 | 0.8119715 | 22.09487 | 178207.137 | 97.93 | | ^1B2g | 3 | 1.2549061 | 34.14773 | 275420.058 | 96.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6314631 | 17.18298 | 138590.122 | 99.38 | | ^3B2g | 2 | 0.8008433 | 21.79205 | 175764.780 | 99.42 | | ^3B2g | 3 | 1.2393946 | 33.72564 | 272015.660 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6892239 | 18.75474 | 151267.169 | 97.47 | | ^1B3g | 2 | 0.8119715 | 22.09487 | 178207.137 | 97.93 | | ^1B3g | 3 | 1.2549061 | 34.14773 | 275420.057 | 96.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6314631 | 17.18298 | 138590.122 | 99.38 | | ^3B3g | 2 | 0.8008433 | 21.79205 | 175764.780 | 99.42 | | ^3B3g | 3 | 1.2393946 | 33.72564 | 272015.660 | 99.04 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0524227 | 28.63788 | 230980.089 | 98.12 | | ^1Au | 2 | 1.0542273 | 28.68698 | 231376.149 | 97.81 | | ^1Au | 3 | 1.7501883 | 47.62505 | 384121.933 | 97.82 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0222571 | 27.81703 | 224359.491 | 99.43 | | ^3Au | 2 | 1.0517403 | 28.61931 | 230830.308 | 99.28 | | ^3Au | 3 | 1.7109301 | 46.55678 | 375505.744 | 99.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.0044194368 2 ^1Ag -104.9028035676 3 ^1Ag -104.7876771902 1 ^3Ag -105.1169316346 2 ^3Ag -104.9329180037 3 ^3Ag -104.8598557490 1 ^1B3u -105.1524042962 2 ^1B3u -105.0182672516 3 ^1B3u -104.5413709680 1 ^3B3u -105.2551597566 2 ^3B3u -105.0437756479 3 ^3B3u -104.5571869872 1 ^1B2u -105.1524042962 2 ^1B2u -105.0182672515 3 ^1B2u -104.5413709681 1 ^3B2u -105.2551597565 2 ^3B2u -105.0437756479 3 ^3B2u -104.5571869873 1 ^1B1g -104.6523918503 2 ^1B1g -104.6453225074 3 ^1B1g -104.1097372442 1 ^3B1g -104.6706409553 2 ^3B1g -104.6434065488 3 ^3B1g -104.1239504710 1 ^1B1u -105.0197805397 2 ^1B1u -104.9294559072 3 ^1B1u -104.8391300956 1 ^3B1u -105.1043444788 2 ^3B1u -104.9423535844 3 ^3B1u -104.8819379792 1 ^1B2g -105.1719182223 2 ^1B2g -105.0491706948 3 ^1B2g -104.6062360352 1 ^3B2g -105.2296791008 2 ^3B2g -105.0602988934 3 ^3B2g -104.6217476124 1 ^1B3g -105.1719182222 2 ^1B3g -105.0491706948 3 ^1B3g -104.6062360354 1 ^3B3g -105.2296791007 2 ^3B3g -105.0602988933 3 ^3B3g -104.6217476126 1 ^1Au -104.8087194324 2 ^1Au -104.8069148517 3 ^1Au -104.1109538420 1 ^3Au -104.8388850971 2 ^3Au -104.8094018857 3 ^3Au -104.1502120897 Total SCF energy: -105.6634351912 Total RSTAR energy: -105.8611421641 Total CCSD energy: -105.8764670551 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8513651 | 23.16682 | 186853.046 | 96.45 | | ^1Ag | 2 | 0.9525521 | 25.92026 | 209061.023 | 95.89 | | ^1Ag | 3 | 1.0641191 | 28.95615 | 233547.144 | 96.04 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7429522 | 20.21676 | 163059.153 | 99.49 | | ^3Ag | 2 | 0.9255932 | 25.18667 | 203144.224 | 98.58 | | ^3Ag | 3 | 0.9938411 | 27.04379 | 218122.911 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7042938 | 19.16481 | 154574.624 | 96.51 | | ^1B3u | 2 | 0.8344177 | 22.70566 | 183133.513 | 96.26 | | ^1B3u | 3 | 1.3085155 | 35.60652 | 287185.953 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6044170 | 16.44702 | 132654.199 | 99.31 | | ^3B3u | 2 | 0.8099494 | 22.03984 | 177763.348 | 98.97 | | ^3B3u | 3 | 1.2945496 | 35.22649 | 284120.795 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7042938 | 19.16481 | 154574.624 | 96.51 | | ^1B2u | 2 | 0.8344177 | 22.70566 | 183133.513 | 96.26 | | ^1B2u | 3 | 1.3085155 | 35.60652 | 287185.953 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6044170 | 16.44702 | 132654.199 | 99.31 | | ^3B2u | 2 | 0.8099494 | 22.03984 | 177763.348 | 98.97 | | ^3B2u | 3 | 1.2945496 | 35.22649 | 284120.795 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1982999 | 32.60740 | 262996.427 | 96.58 | | ^1B1g | 2 | 1.2037097 | 32.75461 | 264183.735 | 96.44 | | ^1B1g | 3 | 1.3394157 | 36.44735 | 293967.760 | 0.60 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1800496 | 32.11078 | 258990.941 | 99.01 | | ^3B1g | 2 | 1.2057092 | 32.80902 | 264622.583 | 98.90 | | ^3B1g | 3 | 1.3114528 | 35.68645 | 287830.626 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8346482 | 22.71193 | 183184.114 | 95.74 | | ^1B1u | 2 | 0.9294383 | 25.29130 | 203988.137 | 95.62 | | ^1B1u | 3 | 1.0148937 | 27.61666 | 222743.424 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7547956 | 20.53903 | 165658.476 | 99.47 | | ^3B1u | 2 | 0.9163488 | 24.93512 | 201115.313 | 98.55 | | ^3B1u | 3 | 0.9735588 | 26.49188 | 213671.458 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6847303 | 18.63246 | 150280.932 | 96.36 | | ^1B2g | 2 | 0.8067953 | 21.95402 | 177071.091 | 96.74 | | ^1B2g | 3 | 1.2462443 | 33.91203 | 273519.008 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6286625 | 17.10678 | 137975.463 | 99.18 | | ^3B2g | 2 | 0.7963381 | 21.66946 | 174776.002 | 99.15 | | ^3B2g | 3 | 1.2323061 | 33.53276 | 270459.928 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6847303 | 18.63246 | 150280.932 | 96.36 | | ^1B3g | 2 | 0.8067953 | 21.95402 | 177071.091 | 96.74 | | ^1B3g | 3 | 1.2462443 | 33.91203 | 273519.008 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6286625 | 17.10678 | 137975.463 | 99.18 | | ^3B3g | 2 | 0.7963381 | 21.66946 | 174776.002 | 99.15 | | ^3B3g | 3 | 1.2323061 | 33.53276 | 270459.928 | 98.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0468264 | 28.48559 | 229751.832 | 96.28 | | ^1Au | 2 | 1.0487885 | 28.53899 | 230182.463 | 97.47 | | ^1Au | 3 | 1.4478856 | 39.39897 | 317774.164 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0190589 | 27.73000 | 223657.580 | 99.28 | | ^3Au | 2 | 1.0433852 | 28.39196 | 228996.586 | 98.83 | | ^3Au | 3 | 1.3338533 | 36.29600 | 292746.968 | 2.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.0251019249 2 ^1Ag -104.9239149364 3 ^1Ag -104.8123479579 1 ^3Ag -105.1335148796 2 ^3Ag -104.9508738586 3 ^3Ag -104.8826259365 1 ^1B3u -105.1721732421 2 ^1B3u -105.0420493673 3 ^1B3u -104.5679515595 1 ^3B3u -105.2720500464 2 ^3B3u -105.0665176367 3 ^3B3u -104.5819174482 1 ^1B2u -105.1721732420 2 ^1B2u -105.0420493673 3 ^1B2u -104.5679515595 1 ^3B2u -105.2720500464 2 ^3B2u -105.0665176367 3 ^3B2u -104.5819174483 1 ^1B1g -104.6781671517 2 ^1B1g -104.6727573772 3 ^1B1g -104.5370513726 1 ^3B1g -104.6964174882 2 ^3B1g -104.6707578388 3 ^3B1g -104.5650142168 1 ^1B1u -105.0418188114 2 ^1B1u -104.9470287081 3 ^1B1u -104.8615733328 1 ^3B1u -105.1216714937 2 ^3B1u -104.9601182564 3 ^3B1u -104.9029082484 1 ^1B2g -105.1917367385 2 ^1B2g -105.0696717937 3 ^1B2g -104.6302227443 1 ^3B2g -105.2478045843 2 ^3B2g -105.0801289868 3 ^3B2g -104.6441609385 1 ^1B3g -105.1917367385 2 ^1B3g -105.0696717936 3 ^1B3g -104.6302227443 1 ^3B3g -105.2478045843 2 ^3B3g -105.0801289868 3 ^3B3g -104.6441609385 1 ^1Au -104.8296406721 2 ^1Au -104.8276785744 3 ^1Au -104.4285814176 1 ^3Au -104.8574081302 2 ^3Au -104.8330818278 3 ^3Au -104.5426137137 Total SCF energy: -105.6634351912 Total RSTAR energy: -105.8764670551 Total CC3 energy: -105.8800567199 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8521934 | 23.18936 | 187034.825 | 96.01 | | ^1Ag | 2 | 0.9529676 | 25.93157 | 209152.207 | 95.21 | | ^1Ag | 3 | 1.0641818 | 28.95786 | 233560.908 | 95.30 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7444189 | 20.25667 | 163381.054 | 99.43 | | ^3Ag | 2 | 0.9264333 | 25.20953 | 203328.614 | 98.30 | | ^3Ag | 3 | 0.9946887 | 27.06686 | 218308.935 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7052581 | 19.19105 | 154786.254 | 96.12 | | ^1B3u | 2 | 0.8355463 | 22.73637 | 183381.205 | 95.78 | | ^1B3u | 3 | 1.3071765 | 35.57008 | 286892.087 | 93.50 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6057700 | 16.48384 | 132951.146 | 99.25 | | ^3B3u | 2 | 0.8111515 | 22.07256 | 178027.178 | 98.83 | | ^3B3u | 3 | 1.2935936 | 35.20047 | 283910.975 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7052581 | 19.19105 | 154786.254 | 96.12 | | ^1B2u | 2 | 0.8355463 | 22.73637 | 183381.205 | 95.78 | | ^1B2u | 3 | 1.3071765 | 35.57008 | 286892.087 | 93.50 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6057700 | 16.48384 | 132951.146 | 99.25 | | ^3B2u | 2 | 0.8111515 | 22.07256 | 178027.178 | 98.83 | | ^3B2u | 3 | 1.2935936 | 35.20047 | 283910.975 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1980340 | 32.60016 | 262938.074 | 96.01 | | ^1B1g | 2 | 1.2035576 | 32.75047 | 264150.360 | 95.80 | | ^1B1g | 3 | 1.2691992 | 34.53667 | 278557.022 | 0.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1800862 | 32.11178 | 258998.985 | 98.84 | | ^3B1g | 2 | 1.2053985 | 32.80056 | 264554.391 | 98.68 | | ^3B1g | 3 | 1.2412530 | 33.77621 | 272423.551 | 0.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8348102 | 22.71634 | 183219.652 | 95.24 | | ^1B1u | 2 | 0.9300004 | 25.30660 | 204111.504 | 94.83 | | ^1B1u | 3 | 1.0151389 | 27.62333 | 222797.233 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7560983 | 20.57448 | 165944.398 | 99.40 | | ^3B1u | 2 | 0.9174076 | 24.96393 | 201347.691 | 98.27 | | ^3B1u | 3 | 0.9746736 | 26.52222 | 213916.121 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6860556 | 18.66852 | 150571.791 | 95.89 | | ^1B2g | 2 | 0.8077666 | 21.98045 | 177284.270 | 96.36 | | ^1B2g | 3 | 1.2453476 | 33.88763 | 273322.212 | 93.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6299477 | 17.14175 | 138257.548 | 99.07 | | ^3B2g | 2 | 0.7973442 | 21.69684 | 174996.832 | 99.05 | | ^3B2g | 3 | 1.2320237 | 33.52507 | 270397.945 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6860556 | 18.66852 | 150571.791 | 95.89 | | ^1B3g | 2 | 0.8077666 | 21.98045 | 177284.270 | 96.36 | | ^1B3g | 3 | 1.2453476 | 33.88763 | 273322.212 | 93.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6299477 | 17.14175 | 138257.548 | 99.07 | | ^3B3g | 2 | 0.7973442 | 21.69684 | 174996.832 | 99.05 | | ^3B3g | 3 | 1.2320237 | 33.52507 | 270397.945 | 98.30 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0465207 | 28.47728 | 229684.732 | 95.50 | | ^1Au | 2 | 1.0494881 | 28.55802 | 230336.012 | 97.10 | | ^1Au | 3 | 1.3753380 | 37.42485 | 301851.806 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0203395 | 27.76485 | 223938.630 | 99.17 | | ^3Au | 2 | 1.0427513 | 28.37471 | 228857.450 | 98.56 | | ^3Au | 3 | 1.2617004 | 34.33261 | 276911.227 | 1.86 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.0278633452 2 ^1Ag -104.9270891355 3 ^1Ag -104.8158749112 1 ^3Ag -105.1356378558 2 ^3Ag -104.9536233791 3 ^3Ag -104.8853680134 1 ^1B3u -105.1747986467 2 ^1B3u -105.0445104631 3 ^1B3u -104.5728801792 1 ^3B3u -105.2742867195 2 ^3B3u -105.0689052057 3 ^3B3u -104.5864631229 1 ^1B2u -105.1747986467 2 ^1B2u -105.0445104631 3 ^1B2u -104.5728801793 1 ^3B2u -105.2742867195 2 ^3B2u -105.0689052057 3 ^3B2u -104.5864631230 1 ^1B1g -104.6820226920 2 ^1B1g -104.6764991101 3 ^1B1g -104.6108575286 1 ^3B1g -104.6999705029 2 ^3B1g -104.6746582105 3 ^3B1g -104.6388036812 1 ^1B1u -105.0452465512 2 ^1B1u -104.9500562713 3 ^1B1u -104.8649178246 1 ^3B1u -105.1239584018 2 ^3B1u -104.9626491295 3 ^3B1u -104.9053831492 1 ^1B2g -105.1940011538 2 ^1B2g -105.0722901455 3 ^1B2g -104.6347090800 1 ^3B2g -105.2501089720 2 ^3B2g -105.0827124783 3 ^3B2g -104.6480330209 1 ^1B3g -105.1940011538 2 ^1B3g -105.0722901455 3 ^1B3g -104.6347090800 1 ^3B3g -105.2501089720 2 ^3B3g -105.0827124783 3 ^3B3g -104.6480330210 1 ^1Au -104.8335360688 2 ^1Au -104.8305686174 3 ^1Au -104.5047186816 1 ^3Au -104.8597172373 2 ^3Au -104.8373054412 3 ^3Au -104.6183563221 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 911.624 169.112 Date and time (Linux) : Wed Oct 9 09:02:57 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 minutes 12 seconds Total wall time used in DALTON: 2 minutes 49 seconds Date and time (Linux) : Wed Oct 9 09:02:57 2019 Host name : nazare077.cluster