************************************************************************ *************** 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 09:11:08 2019 Host name : nazare089.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 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 1.25000000 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 1.2500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000 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: 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.253938 0.000000 1.000000 0.000000 IC 12.253938 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41242.17 MHz ( 1.375691 cm-1) @ Nuclear repulsion energy : 19.600000000000 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: 0.06 seconds Total wall time used in HERMIT: 0.04 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 -15.678883 -1.278400 -0.515244 Huckel EHT eigenvalues for symmetry : 2 -0.611212 Huckel EHT eigenvalues for symmetry : 3 -0.611212 Huckel EHT eigenvalues for symmetry : 5 -15.679149 -0.838869 -0.287055 Huckel EHT eigenvalues for symmetry : 6 -0.406188 Huckel EHT eigenvalues for symmetry : 7 -0.406188 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:11:08 2019 Host name : nazare089.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 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 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 -108.641744213 2.02D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.015069 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.821419795 2.69D-01 -1.80D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008526 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.826242663 6.53D-02 -4.82D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011197 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.826598875 1.29D-02 -3.56D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010626 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.826614005 1.69D-03 -1.51D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010705 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.826614271 1.55D-04 -2.67D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010691 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.826614273 2.22D-05 -2.26D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010692 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.826614273 1.78D-06 -5.47D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010691 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.826614273 1.86D-07 -3.13D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.826614273492 1.86D-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 -15.75064527 -1.32102558 -0.60087073 0.84793140 0.90588973 1.83554902 2.48281012 3.77257333 2 B3u -0.52874709 0.91442687 1.72398424 3 B2u -0.52874709 0.91442687 1.72398424 4 B1g 1.83554902 5 B1u -15.74938532 -0.84173407 0.45622165 0.89170737 1.39067156 2.16776686 3.05905611 4.08106884 6 B2g 0.07249055 1.01448135 2.73966836 7 B3g 0.07249055 1.01448135 2.73966836 8 Au 2.16776686 E(LUMO) : 0.07249055 au (symmetry 6) - E(HOMO) : -0.52874709 au (symmetry 3) ------------------------------------------ gap : 0.60123764 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.826614273492 @ Nuclear repulsion: 19.600000000000 @ Electronic energy: -128.426614273492 @ Final gradient norm: 0.000000186167 Date and time (Linux) : Wed Oct 9 09:11:08 2019 Host name : nazare089.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 0.7071 0.0013 -0.0083 0.4258 0.0085 0.0000 0.2000 2 N :s 0.0013 0.6654 0.2060 1.7793 -0.0726 0.0000 0.7279 3 N :s 0.0009 -0.1386 0.1683 -2.1946 0.3090 -0.0000 -0.7672 4 N :pz -0.0017 -0.2383 0.6742 0.0596 -0.8654 -0.0000 -0.5842 5 N :pz 0.0012 0.0670 -0.0720 0.0491 1.2359 0.0000 0.6591 6 N :dxx -0.0006 -0.0045 0.0023 0.0964 -0.0350 -0.3405 0.2710 7 N :dyy -0.0006 -0.0045 0.0023 0.0964 -0.0350 0.3405 0.2710 8 N :dzz -0.0005 0.0171 -0.0203 0.1607 0.0604 -0.0000 -0.3306 Orbital 8 1 N :s 0.2137 2 N :s 2.1993 3 N :s -0.3382 4 N :pz -0.0832 6 N :dxx -0.5481 7 N :dyy -0.5481 8 N :dzz -0.4980 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6108 -1.0319 0.2421 2 N :px 0.0172 1.1037 -0.1121 3 N :dxz -0.0402 0.0770 0.6166 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6108 -1.0319 0.2421 2 N :py 0.0172 1.1037 -0.1121 3 N :dyz -0.0402 0.0770 0.6166 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6811 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7072 0.0085 0.0157 -0.0839 0.6417 -0.0000 -0.1951 2 N :s 0.0008 0.7134 -0.3970 -0.2867 2.5167 -0.0000 -0.5204 3 N :s -0.0005 0.0249 -1.4480 -0.1928 -5.8851 0.0000 2.9360 4 N :pz -0.0018 0.2509 0.4836 -1.0378 -0.3070 0.0000 -0.7621 5 N :pz 0.0016 -0.0369 1.2874 1.5311 2.2667 -0.0000 -1.2176 6 N :dxx -0.0005 0.0009 -0.0038 -0.0085 0.1297 -0.3682 -0.3198 7 N :dyy -0.0005 0.0009 -0.0038 -0.0085 0.1297 0.3682 -0.3198 8 N :dzz 0.0001 -0.0083 -0.0030 -0.1451 0.0982 -0.0000 0.6796 Orbital 8 1 N :s 0.0464 2 N :s 1.6241 3 N :s 1.6021 4 N :pz 0.3676 5 N :pz -0.8650 6 N :dxx -0.6073 7 N :dyy -0.6073 8 N :dzz -0.7015 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6567 -1.0562 -0.0390 2 N :px 0.2330 1.5244 -0.3296 3 N :dxz 0.0121 -0.0077 0.9104 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6567 -1.0562 -0.0390 2 N :py 0.2330 1.5244 -0.3296 3 N :dyz 0.0121 -0.0077 0.9104 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7363 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:11:08 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7506 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7494 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 : -109.2186559217661284 Iter. 1: Coupled cluster CC2 energy : -109.2179700878681814 Iter. 2: Coupled cluster CC2 energy : -109.2305952127716040 Iter. 3: Coupled cluster CC2 energy : -109.2330428745374178 Iter. 4: Coupled cluster CC2 energy : -109.2330674030491622 Iter. 5: Coupled cluster CC2 energy : -109.2330816712701420 Iter. 6: Coupled cluster CC2 energy : -109.2330828248603609 Iter. 7: Coupled cluster CC2 energy : -109.2330828422755644 Iter. 8: Coupled cluster CC2 energy : -109.2330828749028484 Iter. 9: Coupled cluster CC2 energy : -109.2330828518846602 Iter. 10: Coupled cluster CC2 energy : -109.2330828525473407 CC2 energy converged to within 0.10D-07 is -109.233082852547 Final 2-norm of the CC vector function: 1.55715199D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8266142735 Total MP2 energy: -109.2186559218 Total CC2 energy: -109.2330828525 +--------------------------------------------+ ! 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.977 Start vector guessed from diagonal ... selected element no.531 Start vector guessed from diagonal ... selected element no.974 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8155452734 22.1921157738 2 0.9909061347 26.9639275474 3 1.0093056398 27.4646035489 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.417537579196903 @@ 1 2 -108.242176717844373 @@ 1 3 -108.223777212782991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7595 % Double Excitation Contribution : 9.2405 % ||T1||/||T2|| : 3.1340 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 | | 0.939090 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | 0.067210 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | -0.062124 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | 0.070456 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.152907 | | 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | 0.070450 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.152911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.190536 Printed all double excitations greater than 0.060797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2945 % Double Excitation Contribution : 20.7055 % ||T1||/||T2|| : 1.9569 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 | | 0.475596 | | 1 1 | 2 2 | 7 | | -0.394572 | | 2 2 | 1 1 | 11 | | 0.444302 | | 3 3 | 1 1 | 13 | | 0.444293 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.170866 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.292509 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.170870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.178095 Printed all double excitations greater than 0.091006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9344 % Double Excitation Contribution : 17.0656 % ||T1||/||T2|| : 2.2045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.641671 | | 3 3 | 1 1 | 13 | | 0.641699 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.244763 | | 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | 0.116056 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.244774 | | 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | -0.116063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.182137 Printed all double excitations greater than 0.082621 -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.573 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7623600279 20.7448716265 2 0.9438617254 25.6837840516 3 1.0009073865 27.2360754515 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.470722824612423 @@ 1 2 -108.289221127123142 @@ 1 3 -108.232175466087511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2569 % Double Excitation Contribution (+/-): 0.8984 % / 1.8447 % ||T1||/||T2|| : 5.9544 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 | | -0.963725 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.034949 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.054107 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.069597 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.034949 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.054107 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.069597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5413 % Double Excitation Contribution (+/-): 1.5337 % / 0.9250 % ||T1||/||T2|| : 6.2986 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 | | 0.688856 | | 1 1 | 2 2 | 7 | | -0.348440 | | 2 2 | 1 1 | 11 | | -0.409272 | | 3 3 | 1 1 | 13 | | -0.409272 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 506 | 0.032194 | | 7 5 3 1 | 1 2 1 2 | 16 8 | (+) 548 | 0.032194 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.091894 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039092 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.031360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0946 % Double Excitation Contribution (+/-): 2.8335 % / 1.0719 % ||T1||/||T2|| : 4.9604 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 | | -0.556771 | | 1 1 | 2 2 | 7 | | 0.270148 | | 2 2 | 1 1 | 11 | | -0.530509 | | 3 3 | 1 1 | 13 | | -0.530509 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 506 | -0.041179 | | 7 5 3 1 | 1 2 1 2 | 16 8 | (-) 548 | -0.041179 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.147504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039524 ******************************************************************************* -------------------------- 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.446 Start vector guessed from diagonal ... selected element no.788 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4908829352 13.3576041518 2 0.9996639391 27.2022395285 3 1.0506378680 28.5893106913 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.742199917349566 @@ 2 2 -108.233418913416145 @@ 2 3 -108.182444984562821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1178 % Double Excitation Contribution : 11.8822 % ||T1||/||T2|| : 2.7232 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 | | 0.931132 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.072963 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.070371 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.205074 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.166151 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.100307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.187742 Printed all double excitations greater than 0.068941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0556 % Double Excitation Contribution : 10.9444 % ||T1||/||T2|| : 2.8526 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 | | 0.930411 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.093629 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.156519 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.138155 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.110080 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.090812 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.089373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6156 % Double Excitation Contribution : 4.3844 % ||T1||/||T2|| : 4.6699 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 | | 0.965895 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.048638 | | 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | 0.080201 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | 0.075023 | | 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | -0.054759 | | 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.046766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041878 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3983820198 10.8405262041 2 0.9759576769 26.5571593192 3 1.0155778185 27.6352782139 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.834700832711590 @@ 2 2 -108.257125175631401 @@ 2 3 -108.217505034060892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5786 % Double Excitation Contribution (+/-): 0.6198 % / 1.8017 % ||T1||/||T2|| : 6.3480 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 | | 0.980666 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.035497 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.032870 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.056383 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.056074 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.073957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9963 % Double Excitation Contribution (+/-): 1.1611 % / 2.8427 % ||T1||/||T2|| : 4.8966 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 | | 0.397529 | | 2 1 | 1 2 | 3 | | -0.883911 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.094285 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.072999 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.076991 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.045718 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.041913 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.041042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195955 Printed all double excitations greater than 0.040019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4510 % Double Excitation Contribution (+/-): 0.4180 % / 1.1310 % ||T1||/||T2|| : 7.9724 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 | | -0.910017 | | 2 1 | 1 2 | 3 | | -0.361442 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.043805 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.029607 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.030112 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.026835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024891 ******************************************************************************* -------------------------- 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.788 Start vector guessed from diagonal ... selected element no.446 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4908822085 13.3575843773 2 0.9996641657 27.2022456931 3 1.0506374159 28.5892983897 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.742200644048765 @@ 3 2 -108.233418686872028 @@ 3 3 -108.182445436635177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1178 % Double Excitation Contribution : 11.8822 % ||T1||/||T2|| : 2.7232 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 | | 0.931132 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.100308 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.070373 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.166153 | | 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.072969 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.205069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.187742 Printed all double excitations greater than 0.068941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0559 % Double Excitation Contribution : 10.9441 % ||T1||/||T2|| : 2.8526 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 | | -0.930412 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.110077 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.138156 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.156513 | | 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.093626 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | -0.089374 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.090813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.188739 Printed all double excitations greater than 0.066164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6154 % Double Excitation Contribution : 4.3846 % ||T1||/||T2|| : 4.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.965893 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.048657 | | 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.075025 | | 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.080204 | | 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | -0.046766 | | 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | -0.054759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041879 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.743 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3983827853 10.8405470347 2 0.9759575382 26.5571555434 3 1.0155794597 27.6353228745 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.834700067202249 @@ 3 2 -108.257125314391857 @@ 3 3 -108.217503392815431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5786 % Double Excitation Contribution (+/-): 0.6197 % / 1.8017 % ||T1||/||T2|| : 6.3481 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 | | 0.980666 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.032872 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.073958 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.035496 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.056383 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.056073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9962 % Double Excitation Contribution (+/-): 1.1611 % / 2.8427 % ||T1||/||T2|| : 4.8966 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 | | -0.397526 | | 3 1 | 1 2 | 3 | | 0.883911 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.045718 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.076994 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.094284 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.041042 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.041913 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.072999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195955 Printed all double excitations greater than 0.040019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4511 % Double Excitation Contribution (+/-): 0.4180 % / 1.1309 % ||T1||/||T2|| : 7.9725 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 | | 0.910002 | | 3 1 | 1 2 | 3 | | 0.361472 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.026838 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.030109 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.043813 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.029607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024891 ******************************************************************************* -------------------------- 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.669 Start vector guessed from diagonal ... selected element no.672 Start vector guessed from diagonal ... selected element no.600 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0093057009 27.4646052124 2 1.0161163923 27.6499335533 3 1.2024752928 32.7210171963 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.223777151649131 @@ 4 2 -108.216966460231916 @@ 4 3 -108.030607559714127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9296 % Double Excitation Contribution : 26.0704 % ||T1||/||T2|| : 1.6840 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 | | -0.605851 | | 3 2 | 1 1 | 3 | | -0.605845 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.214404 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.247791 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.247794 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.214406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.171965 Printed all double excitations greater than 0.102118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6536 % Double Excitation Contribution : 24.3464 % ||T1||/||T2|| : 1.7628 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 | | -0.613077 | | 3 2 | 1 1 | 3 | | 0.613079 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.223962 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.223962 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.223961 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.223961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.173958 Printed all double excitations greater than 0.098684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.680956 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.730577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0021852627 27.2708482334 2 1.0153192680 27.6282426985 3 1.2024753536 32.7210188501 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.230897589827009 @@ 4 2 -108.217763584502393 @@ 4 3 -108.030607498938409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9317 % Double Excitation Contribution (+/-): 0.3534 % / 5.7149 % ||T1||/||T2|| : 3.9344 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 | | 0.683524 | | 3 2 | 1 1 | 3 | | 0.683512 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.097197 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.115134 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.115137 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.097199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.193837 Printed all double excitations greater than 0.049268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0945 % Double Excitation Contribution (+/-): 0.3694 % / 7.5361 % ||T1||/||T2|| : 3.4131 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 | | 0.676414 | | 3 2 | 1 1 | 3 | | -0.676409 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.103883 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.142210 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.142211 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.103883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.191932 Printed all double excitations greater than 0.056234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.621943 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.781038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3041410976 8.2761002603 2 0.4691821981 12.7670970557 3 0.7051873242 19.1891232177 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.928941754967411 @@ 5 2 -108.763900654495089 @@ 5 3 -108.527895528386296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8315 % Double Excitation Contribution : 2.1685 % ||T1||/||T2|| : 6.7167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.696307 | | 7 3 | 1 1 | 16 | | -0.696307 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.035625 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.029874 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.029874 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.035625 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.031030 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.038552 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.031030 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.038552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.029452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3892 % Double Excitation Contribution : 2.6108 % ||T1||/||T2|| : 6.1075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.448677 | | 6 2 | 1 1 | 13 | | 0.602605 | | 7 3 | 1 1 | 16 | | 0.602605 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.045711 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.045711 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037536 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6278 % Double Excitation Contribution : 5.3722 % ||T1||/||T2|| : 4.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.882772 | | 6 2 | 1 1 | 13 | | 0.249412 | | 7 3 | 1 1 | 16 | | 0.249412 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.066834 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.058904 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.102254 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.102254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046356 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1895282825 5.1573269128 2 0.2361111329 6.4249107537 3 0.5722214795 15.5709385305 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.043554570081994 @@ 5 2 -108.996971719644748 @@ 5 3 -108.660861373096452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5324 % Double Excitation Contribution (+/-): 0.1615 % / 0.3061 % ||T1||/||T2|| : 14.5893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698222 | | 7 3 | 1 1 | 16 | | 0.698222 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013810 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5063 % Double Excitation Contribution (+/-): 0.1223 % / 0.3714 % ||T1||/||T2|| : 14.1962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.700223 | | 7 3 | 1 1 | 16 | | 0.700223 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.014056 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6203 % Double Excitation Contribution (+/-): 0.4518 % / 0.9278 % ||T1||/||T2|| : 8.4546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.970491 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046812 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046812 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037101 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023492 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2675896968 7.2814860511 2 0.6614519790 17.9990239379 3 0.8828475104 24.0235028047 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.965493155717937 @@ 6 2 -108.571630873512760 @@ 6 3 -108.350235342133445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8621 % Double Excitation Contribution : 5.1379 % ||T1||/||T2|| : 4.2969 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 | | 0.968159 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066676 | | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.049733 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.126096 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.103736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.194794 Printed all double excitations greater than 0.045334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7833 % Double Excitation Contribution : 2.2167 % ||T1||/||T2|| : 6.6416 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 | | 0.966731 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.031537 | | 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.033499 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.043953 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.031775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8642 % Double Excitation Contribution : 14.1358 % ||T1||/||T2|| : 2.4646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.903072 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.261702 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.169187 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.185326 Printed all double excitations greater than 0.075195 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2249478747 6.1211430464 2 0.6058240956 16.4853122280 3 0.8545268767 23.2528591596 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.008134977821058 @@ 6 2 -108.627258756986521 @@ 6 3 -108.378555975846368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6523 % Double Excitation Contribution (+/-): 0.4236 % / 0.9241 % ||T1||/||T2|| : 8.5557 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 | | 0.986434 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.023743 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.039314 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.050852 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.039272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4421 % Double Excitation Contribution (+/-): 0.1232 % / 0.4347 % ||T1||/||T2|| : 13.3512 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 | | 0.958112 | | 5 2 | 2 1 | 8 | | -0.199941 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8699 % Double Excitation Contribution (+/-): 0.3091 % / 1.8210 % ||T1||/||T2|| : 6.7783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.958399 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.080029 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030229 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.046895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029190 ******************************************************************************* -------------------------- 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. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2675896968 7.2814860511 2 0.6614519790 17.9990239379 3 0.8828475104 24.0235028047 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.965493155717937 @@ 7 2 -108.571630873512774 @@ 7 3 -108.350235342133445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8621 % Double Excitation Contribution : 5.1379 % ||T1||/||T2|| : 4.2969 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 | | 0.968159 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066676 | | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.049733 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.103736 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.126096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.194794 Printed all double excitations greater than 0.045334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7833 % Double Excitation Contribution : 2.2167 % ||T1||/||T2|| : 6.6416 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 | | 0.966731 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.031537 | | 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.033499 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.043953 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.031775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8642 % Double Excitation Contribution : 14.1358 % ||T1||/||T2|| : 2.4646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.903072 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.169187 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.261702 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.185326 Printed all double excitations greater than 0.075195 ******************************************************************************* -------------------------- 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. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2249478747 6.1211430464 2 0.6058240956 16.4853122280 3 0.8545268767 23.2528591596 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.008134977821058 @@ 7 2 -108.627258756986521 @@ 7 3 -108.378555975846368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6523 % Double Excitation Contribution (+/-): 0.4236 % / 0.9241 % ||T1||/||T2|| : 8.5557 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 | | 0.986434 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.023743 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.039272 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.050852 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.039314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4421 % Double Excitation Contribution (+/-): 0.1232 % / 0.4347 % ||T1||/||T2|| : 13.3512 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 | | 0.958112 | | 5 3 | 2 1 | 9 | | -0.199941 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8699 % Double Excitation Contribution (+/-): 0.3091 % / 1.8210 % ||T1||/||T2|| : 6.7783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.958399 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030229 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.080029 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.046895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029190 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2785469817 7.5796489386 2 0.3041407564 8.2760909775 3 1.1608507022 31.5883544688 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.954535870883959 @@ 8 2 -108.928942096104393 @@ 8 3 -108.072232150316282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2992 % Double Excitation Contribution : 1.7008 % ||T1||/||T2|| : 7.6023 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 | | -0.697268 | | 7 2 | 1 1 | 3 | | 0.697269 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.027991 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.026594 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.026590 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.027994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8315 % Double Excitation Contribution : 2.1685 % ||T1||/||T2|| : 6.7167 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 | | 0.696292 | | 7 2 | 1 1 | 3 | | 0.696323 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.029644 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.029640 | | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.031031 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.038552 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.031034 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.038547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.029452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3401 % Double Excitation Contribution : 7.6599 % ||T1||/||T2|| : 3.4720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.676168 | | 7 2 | 2 1 | 4 | | 0.676145 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.089634 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.105561 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.105559 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.089635 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.064135 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.064138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.192187 Printed all double excitations greater than 0.055353 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2361054174 6.4247552270 2 0.2741476063 7.4599358442 3 1.1510174574 31.3207782644 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.996977435144984 @@ 8 2 -108.958935246287126 @@ 8 3 -108.082065395195471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5060 % Double Excitation Contribution (+/-): 0.1224 % / 0.3716 % ||T1||/||T2|| : 14.1932 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 | | 0.700219 | | 7 2 | 1 1 | 3 | | 0.700225 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.014436 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.014435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3293 % Double Excitation Contribution (+/-): 0.1490 % / 0.5216 % ||T1||/||T2|| : 12.1696 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 | | 0.700848 | | 7 2 | 1 1 | 3 | | -0.700839 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.019144 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.019143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1038 % Double Excitation Contribution (+/-): 0.3255 % / 1.5707 % ||T1||/||T2|| : 7.1928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.695344 | | 7 2 | 2 1 | 4 | | 0.695365 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.039273 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.047305 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.047306 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.039272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198095 Printed all double excitations greater than 0.027541 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 : -109.2330828525473407 Iter. 1: Coupled cluster CCSD energy : -109.1615972134701735 Iter. 2: Coupled cluster CCSD energy : -109.1849704651730235 Iter. 3: Coupled cluster CCSD energy : -109.1896092355845269 Iter. 4: Coupled cluster CCSD energy : -109.1925177487268144 Iter. 5: Coupled cluster CCSD energy : -109.1929789529839070 Iter. 6: Coupled cluster CCSD energy : -109.1930514545671684 Iter. 7: Coupled cluster CCSD energy : -109.1930728914799857 Iter. 8: Coupled cluster CCSD energy : -109.1930739225877858 Iter. 9: Coupled cluster CCSD energy : -109.1930732996888906 Iter. 10: Coupled cluster CCSD energy : -109.1930732512829536 Iter. 11: Coupled cluster CCSD energy : -109.1930731642921586 Iter. 12: Coupled cluster CCSD energy : -109.1930732246078009 Iter. 13: Coupled cluster CCSD energy : -109.1930732123393710 Iter. 14: Coupled cluster CCSD energy : -109.1930732219712468 CCSD energy converged to within 0.10D-07 is -109.193073221971 Final 2-norm of the CC vector function: 4.60943767D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8266142735 Total RSTAR energy: -109.2330828525 Total CCSD energy: -109.1930732220 +--------------------------------------------+ ! 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 0.4615761258 12.5601253014 2 0.6082537049 16.5514252611 3 0.6219755262 16.9248150136 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.731497096166990 @@ 1 2 -108.584819517072475 @@ 1 3 -108.571097695734267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5781 % Double Excitation Contribution : 99.4219 % ||T1||/||T2|| : 0.0763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.045224 | | 2 2 | 2 1 | 12 | | 0.016324 | | 3 3 | 1 1 | 13 | | -0.045224 | | 3 3 | 2 1 | 14 | | 0.016324 | | 5 5 | 1 1 | 15 | | 0.031048 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.385790 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.385790 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.781400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.015206 Printed all double excitations greater than 0.199421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1595 % Double Excitation Contribution : 99.8405 % ||T1||/||T2|| : 0.0400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.026456 | | 2 2 | 2 1 | 12 | | 0.009473 | | 3 3 | 1 1 | 13 | | 0.026445 | | 3 3 | 2 1 | 14 | | -0.009469 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.689421 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.689457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.007986 Printed all double excitations greater than 0.199840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8114 % Double Excitation Contribution : 95.1886 % ||T1||/||T2|| : 0.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.145959 | | 2 2 | 2 1 | 12 | | -0.050483 | | 3 3 | 1 1 | 13 | | -0.145970 | | 3 3 | 2 1 | 14 | | 0.050487 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.588747 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.588877 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.277246 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.277256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.043870 Printed all double excitations greater than 0.195129 -------------------------- 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 0.6634410166 18.0531484042 2 0.7504659928 20.4212184669 3 0.8748632836 23.8062409408 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.529632205338885 @@ 1 2 -108.442607229161268 @@ 1 3 -108.318209938385749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1451 % Double Excitation Contribution (+/-): 83.9107 % / 7.9442 % ||T1||/||T2|| : 0.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.174224 | | 3 3 | 1 1 | 13 | | 0.174224 | | 5 5 | 1 1 | 15 | | 0.118487 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.882288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.057079 Printed all double excitations greater than 0.191682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8041 % Double Excitation Contribution (+/-): 0.5606 % / 5.6353 % ||T1||/||T2|| : 3.8910 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 | | -0.944560 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.083340 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.083340 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.121019 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.121019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193705 Printed all double excitations greater than 0.049783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8225 % Double Excitation Contribution (+/-): 0.3507 % / 73.8268 % ||T1||/||T2|| : 0.5900 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 | | -0.195898 | | 5 5 | 1 1 | 15 | | -0.445338 | | 5 5 | 2 1 | 16 | | 0.133521 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.571844 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.571844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.101632 Printed all double excitations greater than 0.172253 ******************************************************************************* -------------------------- 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 0.4506796862 12.2636180973 2 0.6040057884 16.4358335724 3 0.6491062487 17.6630795275 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.742393535751845 @@ 2 2 -108.589067433598672 @@ 2 3 -108.543966973232287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.1687 % Double Excitation Contribution : 36.8313 % ||T1||/||T2|| : 1.3096 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 | | 0.787694 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.459983 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.180738 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.281157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.158958 Printed all double excitations greater than 0.121378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1468 % Double Excitation Contribution : 71.8532 % ||T1||/||T2|| : 0.6259 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 | | 0.525782 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.392624 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.309650 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.634212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.106107 Printed all double excitations greater than 0.169533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4105 % Double Excitation Contribution : 94.5895 % ||T1||/||T2|| : 0.2392 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 | | 0.049231 | | 6 5 | 1 1 | 11 | | -0.222750 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.483707 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.214687 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.785975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.046521 Printed all double excitations greater than 0.194514 ******************************************************************************* -------------------------- 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 0.3875778478 10.5465297288 2 0.5076788419 13.8146440224 3 0.5701373976 15.5142277772 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.805495374133315 @@ 2 2 -108.685394380065759 @@ 2 3 -108.622935824420537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4754 % Double Excitation Contribution (+/-): 0.1468 % / 3.3779 % ||T1||/||T2|| : 5.2318 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 | | 0.974399 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.040440 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052259 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.116497 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.077415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6222 % Double Excitation Contribution (+/-): 14.7747 % / 83.6030 % ||T1||/||T2|| : 0.1284 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 | | -0.098825 | | 2 1 | 2 2 | 4 | | 0.031411 | | 6 5 | 1 1 | 11 | | -0.059770 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.604902 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.375568 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.652048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.025473 Printed all double excitations greater than 0.198371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8484 % Double Excitation Contribution (+/-): 38.5707 % / 51.5808 % ||T1||/||T2|| : 0.3305 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 | | 0.309981 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.609058 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.539006 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.443278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.062764 Printed all double excitations greater than 0.189896 ******************************************************************************* -------------------------- 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 0.4506796847 12.2636180562 2 0.6040057796 16.4358333330 3 0.6491062691 17.6630800810 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.742393537262686 @@ 3 2 -108.589067442398019 @@ 3 3 -108.543966952891751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.1687 % Double Excitation Contribution : 36.8313 % ||T1||/||T2|| : 1.3096 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 | | 0.787694 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.180739 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.459982 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.281158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.158958 Printed all double excitations greater than 0.121378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1468 % Double Excitation Contribution : 71.8532 % ||T1||/||T2|| : 0.6259 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 | | 0.525782 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.392583 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.634254 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.309608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.106107 Printed all double excitations greater than 0.169533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4106 % Double Excitation Contribution : 94.5894 % ||T1||/||T2|| : 0.2392 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 | | 0.049231 | | 7 5 | 1 1 | 11 | | -0.222752 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.214827 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.483850 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.785832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.046521 Printed all double excitations greater than 0.194514 ******************************************************************************* -------------------------- 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 0.3875778408 10.5465295384 2 0.5076788869 13.8146452456 3 0.5701373474 15.5142264134 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.805495381129489 @@ 3 2 -108.685394335112093 @@ 3 3 -108.622935874538697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4754 % Double Excitation Contribution (+/-): 0.1468 % / 3.3779 % ||T1||/||T2|| : 5.2318 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 | | 0.974399 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.116498 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.040440 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052258 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.077415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6222 % Double Excitation Contribution (+/-): 14.7746 % / 83.6032 % ||T1||/||T2|| : 0.1284 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 | | 0.098826 | | 3 1 | 2 2 | 4 | | -0.031412 | | 7 5 | 1 1 | 11 | | 0.059764 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.604746 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.375567 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.652205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.025473 Printed all double excitations greater than 0.198371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8482 % Double Excitation Contribution (+/-): 38.5708 % / 51.5809 % ||T1||/||T2|| : 0.3305 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 | | 0.309978 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.539321 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.609059 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.442964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.062764 Printed all double excitations greater than 0.189897 ******************************************************************************* -------------------------- 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 0.5290219741 14.3954201937 2 0.6082536658 16.5514241973 3 0.6219777320 16.9248750367 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.664051247836127 @@ 4 2 -108.584819556166934 @@ 4 3 -108.571095489926037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.493772 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493773 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493772 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0812 % Double Excitation Contribution : 99.9188 % ||T1||/||T2|| : 0.0285 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 | | -0.018873 | | 2 3 | 2 1 | 6 | | 0.006761 | | 3 2 | 1 1 | 3 | | -0.018873 | | 3 2 | 2 1 | 4 | | 0.006761 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.459339 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.524773 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.524773 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.459339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.005699 Printed all double excitations greater than 0.199919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5959 % Double Excitation Contribution : 97.4041 % ||T1||/||T2|| : 0.1633 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 | | 0.107216 | | 2 3 | 2 1 | 6 | | -0.037084 | | 3 2 | 1 1 | 3 | | 0.107216 | | 3 2 | 2 1 | 4 | | -0.037084 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.407365 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.446296 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.418703 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.418702 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.446297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.032224 Printed all double excitations greater than 0.197387 ******************************************************************************* -------------------------- 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 0.4606903730 12.5360227416 2 0.5200024401 14.1499861881 3 0.6130973386 16.6832272377 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.732382848968413 @@ 4 2 -108.673070781855259 @@ 4 3 -108.579975883408125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1439 % Double Excitation Contribution (+/-): 0.0482 % / 99.8079 % ||T1||/||T2|| : 0.0380 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 | | 0.025938 | | 3 2 | 1 1 | 3 | | 0.025937 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.486502 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.496617 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496617 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.486502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.007588 Printed all double excitations greater than 0.199856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5211 % Double Excitation Contribution (+/-): 0.1196 % / 99.3593 % ||T1||/||T2|| : 0.0724 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 | | 0.048929 | | 2 3 | 2 1 | 6 | | -0.014544 | | 3 2 | 1 1 | 3 | | -0.048929 | | 3 2 | 2 1 | 4 | | 0.014544 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.476886 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.503212 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.503214 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.014438 Printed all double excitations greater than 0.199478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4674 % Double Excitation Contribution (+/-): 0.7895 % / 98.7431 % ||T1||/||T2|| : 0.0685 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 | | 0.044921 | | 2 3 | 2 1 | 6 | | -0.017869 | | 3 2 | 1 1 | 3 | | -0.044920 | | 3 2 | 2 1 | 4 | | 0.017867 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.230973 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.919509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.013674 Printed all double excitations greater than 0.199532 ******************************************************************************* -------------------------- 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 0.2743915495 7.4665738784 2 0.4644544940 12.6384496854 3 0.7222912251 19.6545440390 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.918681672435781 @@ 5 2 -108.728618727929344 @@ 5 3 -108.470781996823689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3350 % Double Excitation Contribution : 3.6650 % ||T1||/||T2|| : 5.1269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.690425 | | 7 3 | 1 1 | 16 | | -0.690425 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040319 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.054221 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.054221 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040319 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.053093 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.055297 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.053093 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.055297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6789 % Double Excitation Contribution : 3.3211 % ||T1||/||T2|| : 5.3954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.484915 | | 5 1 | 2 2 | 8 | | 0.204503 | | 6 2 | 1 1 | 13 | | 0.581862 | | 7 3 | 1 1 | 16 | | 0.581862 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.042611 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.042611 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.054601 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.054601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196651 Printed all double excitations greater than 0.036448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9756 % Double Excitation Contribution : 7.0244 % ||T1||/||T2|| : 3.6381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.845505 | | 6 2 | 1 1 | 13 | | 0.278206 | | 7 3 | 1 1 | 16 | | 0.278206 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.063276 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.092433 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.092433 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077637 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.066845 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077637 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.066845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.192848 Printed all double excitations greater than 0.053007 ******************************************************************************* -------------------------- 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 0.1462316982 3.9791669224 2 0.2052667475 5.5855923316 3 0.5581479702 15.1879788645 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.046841523808581 @@ 5 2 -108.987806474478617 @@ 5 3 -108.634925251722208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5024 % Double Excitation Contribution (+/-): 0.1413 % / 0.3562 % ||T1||/||T2|| : 14.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697846 | | 7 3 | 1 1 | 16 | | 0.697846 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014728 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4435 % Double Excitation Contribution (+/-): 0.0786 % / 0.4779 % ||T1||/||T2|| : 13.3681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.699802 | | 7 3 | 1 1 | 16 | | 0.699802 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.016470 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.016470 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015409 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2932 % Double Excitation Contribution (+/-): 0.2169 % / 1.4900 % ||T1||/||T2|| : 7.5887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.963365 | | 5 1 | 2 2 | 8 | | -0.211015 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043703 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043703 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.045259 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.045259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026129 ******************************************************************************* -------------------------- 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 0.2597573177 7.0683561725 2 0.6265886646 17.0503448953 3 0.7394732685 20.1220912234 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.933315904298922 @@ 6 2 -108.566484557323435 @@ 6 3 -108.453599953425680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2240 % Double Excitation Contribution : 5.7760 % ||T1||/||T2|| : 4.0389 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 | | 0.964632 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061431 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.147371 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088005 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194138 Printed all double excitations greater than 0.048067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1449 % Double Excitation Contribution : 5.8551 % ||T1||/||T2|| : 4.0099 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 | | 0.938230 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.138272 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.078093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.194057 Printed all double excitations greater than 0.048395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.0038 % Double Excitation Contribution : 54.9962 % ||T1||/||T2|| : 0.9046 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 | | -0.193457 | | 6 1 | 1 1 | 1 | | 0.619948 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.541680 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.186864 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.415194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.134170 Printed all double excitations greater than 0.148319 ******************************************************************************* -------------------------- 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 0.2122976184 5.7769120605 2 0.5729251703 15.5900869314 3 0.7152326622 19.4624707701 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.980775603594708 @@ 6 2 -108.620148051715830 @@ 6 3 -108.477840559789314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7772 % Double Excitation Contribution (+/-): 0.2120 % / 1.0108 % ||T1||/||T2|| : 8.9878 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 | | 0.986526 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033742 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052517 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9197 % Double Excitation Contribution (+/-): 0.1092 % / 0.9712 % ||T1||/||T2|| : 9.5689 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 | | 0.953965 | | 5 2 | 2 1 | 8 | | -0.211686 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.046229 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.021566 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.039589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2451 % Double Excitation Contribution (+/-): 8.2096 % / 55.5453 % ||T1||/||T2|| : 0.7540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.583456 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.423704 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.276915 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.573334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.120408 Printed all double excitations greater than 0.159693 ******************************************************************************* -------------------------- 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 0.2597573177 7.0683561725 2 0.6265886646 17.0503448953 3 0.7394732685 20.1220912234 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.933315904298922 @@ 7 2 -108.566484557323435 @@ 7 3 -108.453599953425680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2240 % Double Excitation Contribution : 5.7760 % ||T1||/||T2|| : 4.0389 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 | | 0.964632 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061431 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088005 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.147371 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194138 Printed all double excitations greater than 0.048067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1449 % Double Excitation Contribution : 5.8551 % ||T1||/||T2|| : 4.0099 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 | | 0.938230 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.138272 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.078093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.194057 Printed all double excitations greater than 0.048395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.0038 % Double Excitation Contribution : 54.9962 % ||T1||/||T2|| : 0.9046 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 | | -0.193457 | | 7 1 | 1 1 | 1 | | 0.619948 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.186864 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.541680 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.415194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.134170 Printed all double excitations greater than 0.148319 ******************************************************************************* -------------------------- 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 0.2122976184 5.7769120605 2 0.5729251703 15.5900869314 3 0.7152326622 19.4624707701 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.980775603594694 @@ 7 2 -108.620148051715830 @@ 7 3 -108.477840559789314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7772 % Double Excitation Contribution (+/-): 0.2120 % / 1.0108 % ||T1||/||T2|| : 8.9878 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 | | 0.986526 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026098 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052517 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9197 % Double Excitation Contribution (+/-): 0.1092 % / 0.9712 % ||T1||/||T2|| : 9.5689 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 | | 0.953965 | | 5 3 | 2 1 | 9 | | -0.211686 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.046229 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.021566 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.039589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2451 % Double Excitation Contribution (+/-): 8.2096 % / 55.5453 % ||T1||/||T2|| : 0.7540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.583456 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.276915 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.423704 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.573334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.120408 Printed all double excitations greater than 0.159693 ******************************************************************************* -------------------------- 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 0.2546253174 6.9287073413 2 0.2743916536 7.4665767114 3 0.9497352437 25.8436106136 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.938447904573437 @@ 8 2 -108.918681568322683 @@ 8 3 -108.243337978289645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6844 % Double Excitation Contribution : 2.3156 % ||T1||/||T2|| : 6.4950 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 | | -0.694742 | | 7 2 | 1 1 | 3 | | 0.694742 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011961 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011961 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007168 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007168 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.007120 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007794 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.007120 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007794 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015759 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008635 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015759 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008636 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012069 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006387 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.029756 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.015094 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.027604 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019399 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014092 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016734 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015709 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016734 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012069 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006387 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009255 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.027604 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019399 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.029756 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009255 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.015094 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014092 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015709 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.006184 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.006184 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008426 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013040 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021965 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.007098 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011308 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021965 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008515 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007005 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011308 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008037 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.007175 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006932 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006608 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013574 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013574 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023608 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023608 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006932 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008778 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006608 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006788 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008426 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013040 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.007099 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011308 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011308 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021965 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021965 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008515 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007005 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008037 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.007175 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006932 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006608 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013574 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013574 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023608 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006932 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006608 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023608 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008778 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006788 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006714 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020456 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006387 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014092 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006140 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014167 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009058 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007377 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007492 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012069 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.016094 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016947 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018246 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008911 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019432 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.012642 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006206 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006256 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012069 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006387 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014092 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018246 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.012642 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.016094 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008911 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016947 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006713 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006140 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014167 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007377 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007492 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006256 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020456 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019432 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006206 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.006087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3349 % Double Excitation Contribution : 3.6651 % ||T1||/||T2|| : 5.1268 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 | | 0.690427 | | 7 2 | 1 1 | 3 | | 0.690423 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.053112 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.055294 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.053112 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.055294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0624 % Double Excitation Contribution : 99.9376 % ||T1||/||T2|| : 0.0250 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 | | -0.014268 | | 6 3 | 2 1 | 7 | | 0.010279 | | 7 2 | 1 1 | 3 | | 0.014270 | | 7 2 | 2 1 | 4 | | -0.010281 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683267 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.683273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.004998 Printed all double excitations greater than 0.199938 ******************************************************************************* -------------------------- 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 0.2052669576 5.5855980489 2 0.2410575451 6.5595094758 3 0.7641623249 20.7939146222 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.987806264371329 @@ 8 2 -108.952015676895982 @@ 8 3 -108.428910897048539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4435 % Double Excitation Contribution (+/-): 0.0786 % / 0.4779 % ||T1||/||T2|| : 13.3682 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 | | 0.699802 | | 7 2 | 1 1 | 3 | | 0.699803 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015404 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0458 % Double Excitation Contribution (+/-): 0.0977 % / 0.8565 % ||T1||/||T2|| : 10.1881 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 | | 0.699474 | | 7 2 | 1 1 | 3 | | -0.699474 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.026475 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.027723 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.026475 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.027723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4203 % Double Excitation Contribution (+/-): 0.3347 % / 98.2451 % ||T1||/||T2|| : 0.1200 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 | | 0.053136 | | 8 1 | 1 2 | 2 | | -0.105914 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690762 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.023835 Printed all double excitations greater than 0.198575 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 : -109.1930732219712468 Iter. 1: Coupled cluster CC3 energy : -109.2200354528575446 Iter. 2: Coupled cluster CC3 energy : -109.2146940325449691 Iter. 3: Coupled cluster CC3 energy : -109.2156675890299624 Iter. 4: Coupled cluster CC3 energy : -109.2158170287246293 Iter. 5: Coupled cluster CC3 energy : -109.2158849131262599 Iter. 6: Coupled cluster CC3 energy : -109.2159154308784110 Iter. 7: Coupled cluster CC3 energy : -109.2159243177695487 Iter. 8: Coupled cluster CC3 energy : -109.2159260577778355 Iter. 9: Coupled cluster CC3 energy : -109.2159260810504406 Iter. 10: Coupled cluster CC3 energy : -109.2159260740597517 CC3 energy converged to within 0.10D-07 is -109.215926074060 Final 2-norm of the CC vector function: 8.57304932D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8266142735 Total RSTAR energy: -109.1930732220 Total CC3 energy: -109.2159260741 +--------------------------------------------+ ! 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= 0.621976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3960009321 10.7757335115 2 0.4723491896 12.8532752782 3 0.5295695546 14.4103206148 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.819925141935315 @@ 1 2 -108.743576884505245 @@ 1 3 -108.686356519508408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4158 % Double Excitation Contribution : 99.5842 % ||T1||/||T2|| : 0.0646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.039671 | | 2 2 | 2 1 | 12 | | 0.014714 | | 3 3 | 1 1 | 13 | | -0.039671 | | 3 3 | 2 1 | 14 | | 0.014714 | | 5 5 | 1 1 | 15 | | 0.019149 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.382162 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.382162 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.785160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.012896 Printed all double excitations greater than 0.199584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284059 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568099 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284054 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284056 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568100 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1481 % Double Excitation Contribution : 99.8519 % ||T1||/||T2|| : 0.0385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | -0.026053 | | 2 2 | 1 1 | 11 | | 0.018032 | | 2 2 | 2 1 | 12 | | -0.008296 | | 3 3 | 1 1 | 13 | | -0.018031 | | 3 3 | 2 1 | 14 | | 0.008296 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.430863 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.430866 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.508664 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.508659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.007696 Printed all double excitations greater than 0.199852 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.529570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398265 10.837337 2 0.474354 12.907828 3 0.533204 14.509223 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.533204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398183 10.835102 2 0.474278 12.905749 3 0.533070 14.505566 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.533070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398186 10.835185 2 0.474280 12.905826 3 0.533075 14.505697 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.682851487824934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4207 % Double Excitation Contribution : 99.5793 % ||T1||/||T2|| : 0.0650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.039860 | | 2 2 | 2 1 | 12 | | 0.014767 | | 3 3 | 1 1 | 13 | | -0.039860 | | 3 3 | 2 1 | 14 | | 0.014767 | | 5 5 | 1 1 | 15 | | 0.019583 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.382200 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.382200 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.785045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.012972 Printed all double excitations greater than 0.199579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284055 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568090 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284052 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284053 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568086 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1419 % Double Excitation Contribution : 99.8581 % ||T1||/||T2|| : 0.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | -0.025224 | | 2 2 | 1 1 | 11 | | 0.017872 | | 2 2 | 2 1 | 12 | | -0.008097 | | 3 3 | 1 1 | 13 | | -0.017872 | | 3 3 | 2 1 | 14 | | 0.008097 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.415046 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.415046 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.522556 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.522556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.007533 Printed all double excitations greater than 0.199858 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= 0.474280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399561 10.872595 2 0.475501 12.939032 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= 0.475501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399534 10.871862 2 0.475476 12.938357 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.740450194449636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4237 % Double Excitation Contribution : 99.5763 % ||T1||/||T2|| : 0.0652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.039982 | | 2 2 | 2 1 | 12 | | 0.014800 | | 3 3 | 1 1 | 13 | | -0.039982 | | 3 3 | 2 1 | 14 | | 0.014800 | | 5 5 | 1 1 | 15 | | 0.019833 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.382228 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.382228 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.784973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.013019 Printed all double excitations greater than 0.199576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.284047 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568086 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284045 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284048 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568085 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401240 10.918286 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401204 10.917306 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.814722464858164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4276 % Double Excitation Contribution : 99.5724 % ||T1||/||T2|| : 0.0655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.040132 | | 2 2 | 2 1 | 12 | | 0.014842 | | 3 3 | 1 1 | 13 | | -0.040132 | | 3 3 | 2 1 | 14 | | 0.014842 | | 5 5 | 1 1 | 15 | | 0.020147 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.382274 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.382274 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.784876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.013078 Printed all double excitations greater than 0.199572 -------------------------- 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= 0.874863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5732315660 15.5984243840 2 0.7258977503 19.7526825809 3 0.8044953802 21.8914328860 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.642694508049246 @@ 1 2 -108.490028323746927 @@ 1 3 -108.411430693852267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6626 % Double Excitation Contribution (+/-): 88.7709 % / 8.5664 % ||T1||/||T2|| : 0.1654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.086577 | | 2 2 | 2 1 | 12 | | -0.040335 | | 3 3 | 1 1 | 13 | | 0.086577 | | 3 3 | 2 1 | 14 | | -0.040335 | | 5 5 | 1 1 | 15 | | 0.087949 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.905808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.032635 Printed all double excitations greater than 0.197319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2320 % Double Excitation Contribution (+/-): 0.6367 % / 21.1313 % ||T1||/||T2|| : 1.8958 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 | | -0.863005 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.106527 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.106527 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.288043 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.288043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.176898 Printed all double excitations greater than 0.093312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.9120 % Double Excitation Contribution (+/-): 0.8719 % / 40.2161 % ||T1||/||T2|| : 1.1974 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 | | -0.735987 | | 5 5 | 2 1 | 16 | | 0.164291 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.178026 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.178026 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.386045 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.386045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.153508 Printed all double excitations greater than 0.128200 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= 0.804495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394042 10.722438 2 0.576006 15.673919 3 0.727053 19.784110 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= 0.727053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396116 10.778874 2 0.578884 15.752222 3 0.581157 15.814076 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= 0.581157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399744 10.877593 2 0.583866 15.887806 3 0.585798 15.940367 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= 0.585798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399634 10.874584 2 0.583716 15.883729 3 0.585659 15.936592 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= 0.585659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399637 10.874674 2 0.583720 15.883841 3 0.585663 15.936695 Converged root to diff. -0.000004 for root 3 in 6 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.630263291848536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1250 % Double Excitation Contribution (+/-): 0.0473 % / 99.8277 % ||T1||/||T2|| : 0.0354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.024185 | | 3 3 | 1 1 | 13 | | -0.024185 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007071 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0591 % Double Excitation Contribution (+/-): 88.4388 % / 8.5021 % ||T1||/||T2|| : 0.1776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.096364 | | 2 2 | 2 1 | 12 | | -0.041565 | | 3 3 | 1 1 | 13 | | 0.096365 | | 3 3 | 2 1 | 14 | | -0.041565 | | 5 5 | 1 1 | 15 | | 0.088791 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.904247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.034981 Printed all double excitations greater than 0.196917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7937 % Double Excitation Contribution (+/-): 6.3292 % / 89.8771 % ||T1||/||T2|| : 0.1986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.127419 | | 2 2 | 2 1 | 12 | | 0.051941 | | 3 3 | 1 1 | 13 | | 0.127419 | | 3 3 | 2 1 | 14 | | -0.051941 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.917146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.038955 Printed all double excitations greater than 0.196170 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= 0.583720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399683 10.875931 2 0.583783 15.885535 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.632143369103261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1250 % Double Excitation Contribution (+/-): 0.0473 % / 99.8277 % ||T1||/||T2|| : 0.0354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.024185 | | 3 3 | 1 1 | 13 | | -0.024185 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007071 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0596 % Double Excitation Contribution (+/-): 88.4382 % / 8.5022 % ||T1||/||T2|| : 0.1777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.096376 | | 2 2 | 2 1 | 12 | | -0.041577 | | 3 3 | 1 1 | 13 | | 0.096376 | | 3 3 | 2 1 | 14 | | -0.041578 | | 5 5 | 1 1 | 15 | | 0.088782 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.904243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.034983 Printed all double excitations greater than 0.196917 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403813 10.988324 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403726 10.985931 Converged root to diff. 0.000088 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.812200525507834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1261 % Double Excitation Contribution (+/-): 0.0472 % / 99.8267 % ||T1||/||T2|| : 0.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.024298 | | 3 3 | 1 1 | 13 | | -0.024298 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007102 Printed all double excitations greater than 0.199874 ******************************************************************************* -------------------------- 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= 0.649106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4090659153 11.1312497881 2 0.5369052491 14.6099350173 3 0.5675384397 15.4435065357 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.806860158773333 @@ 2 2 -108.679020824970223 @@ 2 3 -108.648387634393941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0571 % Double Excitation Contribution : 63.9429 % ||T1||/||T2|| : 0.7509 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 | | 0.593598 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.600879 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.219457 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.431325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.120095 Printed all double excitations greater than 0.159929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6969 % Double Excitation Contribution : 61.3031 % ||T1||/||T2|| : 0.7945 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 | | 0.617075 | +-----------------------------------------------------------------------------+ | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.530494 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.522655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.124414 Printed all double excitations greater than 0.156593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8342 % Double Excitation Contribution : 81.1658 % ||T1||/||T2|| : 0.4817 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 | | -0.429122 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.447147 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.284862 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.695038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.086797 Printed all double excitations greater than 0.180184 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411064 11.185614 2 0.510555 13.892895 3 0.539040 14.668026 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411724 11.203583 2 0.511510 13.918900 3 0.539758 14.687572 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411706 11.203079 2 0.511486 13.918249 3 0.539746 14.687243 Converged root to diff. 0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.676179794518760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3077 % Double Excitation Contribution : 62.6923 % ||T1||/||T2|| : 0.7714 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 | | 0.603928 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.595357 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217892 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.425294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.122160 Printed all double excitations greater than 0.158357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0374 % Double Excitation Contribution : 99.9626 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.013666 | | 4 3 | 1 1 | 10 | | -0.013667 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493181 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493182 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493182 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.003866 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.4051 % Double Excitation Contribution : 60.5949 % ||T1||/||T2|| : 0.8064 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 | | 0.622807 | +-----------------------------------------------------------------------------+ | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.514312 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.530851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.125547 Printed all double excitations greater than 0.155685 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= 0.511486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412341 11.220359 2 0.512415 13.943525 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= 0.512415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412320 11.219785 2 0.512385 13.942700 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.703541248995975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.6074 % Double Excitation Contribution : 62.3926 % ||T1||/||T2|| : 0.7764 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 | | 0.606377 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.594004 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217508 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.423858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.122650 Printed all double excitations greater than 0.157978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0375 % Double Excitation Contribution : 99.9625 % ||T1||/||T2|| : 0.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.013687 | | 4 3 | 1 1 | 10 | | -0.013687 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493165 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493165 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493166 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.003871 Printed all double excitations greater than 0.199963 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414458 11.277972 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414414 11.276772 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.801512312259689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6317 % Double Excitation Contribution : 61.3683 % ||T1||/||T2|| : 0.7934 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 | | 0.614676 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.589437 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.216296 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.418774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.124309 Printed all double excitations greater than 0.156676 ******************************************************************************* -------------------------- 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= 0.570137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3783408037 10.2951769705 2 0.4230880727 11.5128121017 3 0.4789509020 13.0329170119 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.837585270406407 @@ 2 2 -108.792838001330807 @@ 2 3 -108.736975172066138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2137 % Double Excitation Contribution (+/-): 0.1249 % / 8.6614 % ||T1||/||T2|| : 3.2220 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 | | 0.947479 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.192641 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.184952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9240 % Double Excitation Contribution (+/-): 19.3542 % / 76.7219 % ||T1||/||T2|| : 0.2021 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 | | -0.081937 | | 6 5 | 1 1 | 11 | | -0.172570 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.612514 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.431432 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.573826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.039618 Printed all double excitations greater than 0.196037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4928 % Double Excitation Contribution (+/-): 29.2579 % / 37.2493 % ||T1||/||T2|| : 0.7096 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 | | 0.573621 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.532712 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.400939 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.432249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.115746 Printed all double excitations greater than 0.163104 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379167 10.317657 2 0.426238 11.598537 3 0.482232 13.122190 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379153 10.317277 2 0.426128 11.595521 3 0.482120 13.119141 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379153 10.317289 2 0.426131 11.595622 3 0.482123 13.119246 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.733802656918968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6203 % Double Excitation Contribution (+/-): 0.1252 % / 8.2544 % ||T1||/||T2|| : 3.3066 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 | | 0.949596 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.188540 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.178242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191437 Printed all double excitations greater than 0.057895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6980 % Double Excitation Contribution (+/-): 18.9894 % / 77.3126 % ||T1||/||T2|| : 0.1960 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 | | -0.082633 | | 6 5 | 1 1 | 11 | | -0.165656 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.612418 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.427285 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.580735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.038461 Printed all double excitations greater than 0.196267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8090 % Double Excitation Contribution (+/-): 29.9435 % / 38.2474 % ||T1||/||T2|| : 0.6830 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 | | 0.559011 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.538859 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.411105 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.434849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.112799 Printed all double excitations greater than 0.165156 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= 0.426131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379607 10.329621 2 0.427962 11.645441 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= 0.427962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379606 10.329613 2 0.427905 11.643887 Converged root to diff. 0.000057 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.788021090229137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8471 % Double Excitation Contribution (+/-): 0.1257 % / 8.0273 % ||T1||/||T2|| : 3.3564 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 | | 0.950774 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.186193 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.174390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191674 Printed all double excitations greater than 0.057107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5814 % Double Excitation Contribution (+/-): 18.7840 % / 77.6345 % ||T1||/||T2|| : 0.1927 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 | | -0.083071 | | 6 5 | 1 1 | 11 | | -0.161924 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.612376 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.424931 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.584482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.037849 Printed all double excitations greater than 0.196386 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379980 10.339788 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379980 10.339789 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.835945809255065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0204 % Double Excitation Contribution (+/-): 0.1265 % / 7.8531 % ||T1||/||T2|| : 3.3959 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 | | 0.951675 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.184228 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.171583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191855 Printed all double excitations greater than 0.056496 ******************************************************************************* -------------------------- 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= 0.649106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4090660360 11.1312530728 2 0.5077016696 13.8152651948 3 0.5369030889 14.6098762350 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.806860038061487 @@ 3 2 -108.708224404485279 @@ 3 3 -108.679022985180026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0572 % Double Excitation Contribution : 63.9428 % ||T1||/||T2|| : 0.7509 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 | | 0.593599 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.219459 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.600878 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.431325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.120095 Printed all double excitations greater than 0.159928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0369 % Double Excitation Contribution : 99.9631 % ||T1||/||T2|| : 0.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.013583 | | 4 2 | 1 1 | 5 | | -0.013583 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493245 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493247 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493251 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.003842 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7000 % Double Excitation Contribution : 61.3000 % ||T1||/||T2|| : 0.7946 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 | | 0.617100 | +-----------------------------------------------------------------------------+ | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.522641 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.530478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.124419 Printed all double excitations greater than 0.156589 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411773 11.204902 2 0.511581 13.920832 3 0.539813 14.689045 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411704 11.203041 2 0.511484 13.918200 3 0.539746 14.687234 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.676180139255976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3105 % Double Excitation Contribution : 62.6895 % ||T1||/||T2|| : 0.7715 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 | | 0.603953 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217899 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.595325 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.425288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.122165 Printed all double excitations greater than 0.158353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0373 % Double Excitation Contribution : 99.9627 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.013664 | | 4 2 | 1 1 | 5 | | -0.013664 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493178 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493178 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493178 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.003865 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.4285 % Double Excitation Contribution : 60.5715 % ||T1||/||T2|| : 0.8068 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 | | 0.622992 | +-----------------------------------------------------------------------------+ | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.530865 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.514035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.125584 Printed all double excitations greater than 0.155655 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= 0.511484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412341 11.220361 2 0.512415 13.943527 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= 0.512415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412320 11.219785 2 0.512385 13.942701 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.703541234059074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.6075 % Double Excitation Contribution : 62.3925 % ||T1||/||T2|| : 0.7764 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 | | 0.606379 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217507 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.594003 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.423857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.122650 Printed all double excitations greater than 0.157978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0375 % Double Excitation Contribution : 99.9625 % ||T1||/||T2|| : 0.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.013686 | | 4 2 | 1 1 | 5 | | -0.013686 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493165 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493165 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493165 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.003871 Printed all double excitations greater than 0.199963 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414458 11.277972 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414414 11.276772 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.801512312176939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6317 % Double Excitation Contribution : 61.3683 % ||T1||/||T2|| : 0.7934 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 | | 0.614676 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.216296 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.589437 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.418774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.124309 Printed all double excitations greater than 0.156676 ******************************************************************************* -------------------------- 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= 0.570137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3783408064 10.2951770461 2 0.4230880698 11.5128120216 3 0.4789509045 13.0329170790 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.837585267628640 @@ 3 2 -108.792838004274955 @@ 3 3 -108.736975169596946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2137 % Double Excitation Contribution (+/-): 0.1249 % / 8.6614 % ||T1||/||T2|| : 3.2220 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 | | 0.947479 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.192652 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.184942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9240 % Double Excitation Contribution (+/-): 19.3542 % / 76.7219 % ||T1||/||T2|| : 0.2021 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 | | 0.081937 | | 7 5 | 1 1 | 11 | | 0.172571 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.612438 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.431432 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.573903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.039618 Printed all double excitations greater than 0.196037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4928 % Double Excitation Contribution (+/-): 29.2579 % / 37.2493 % ||T1||/||T2|| : 0.7096 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 | | 0.573622 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.401242 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.532712 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.431947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.115746 Printed all double excitations greater than 0.163104 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379167 10.317657 2 0.426238 11.598537 3 0.482232 13.122190 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379153 10.317278 2 0.426128 11.595521 3 0.482120 13.119141 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379153 10.317289 2 0.426131 11.595622 3 0.482123 13.119245 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.733802672858602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6203 % Double Excitation Contribution (+/-): 0.1252 % / 8.2544 % ||T1||/||T2|| : 3.3066 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 | | 0.949596 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.188544 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.178239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191437 Printed all double excitations greater than 0.057895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6980 % Double Excitation Contribution (+/-): 18.9894 % / 77.3126 % ||T1||/||T2|| : 0.1960 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 | | 0.082633 | | 7 5 | 1 1 | 11 | | 0.165656 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.612374 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.427285 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.580780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.038461 Printed all double excitations greater than 0.196267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8090 % Double Excitation Contribution (+/-): 29.9435 % / 38.2475 % ||T1||/||T2|| : 0.6830 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 | | 0.559010 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.411439 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.538859 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.434516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.112799 Printed all double excitations greater than 0.165156 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= 0.426131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379607 10.329621 2 0.427962 11.645441 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= 0.427962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379606 10.329613 2 0.427905 11.643887 Converged root to diff. 0.000057 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.788021089340361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8471 % Double Excitation Contribution (+/-): 0.1257 % / 8.0273 % ||T1||/||T2|| : 3.3564 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 | | 0.950774 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.186191 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.174393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191674 Printed all double excitations greater than 0.057107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5814 % Double Excitation Contribution (+/-): 18.7840 % / 77.6345 % ||T1||/||T2|| : 0.1927 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 | | 0.083071 | | 7 5 | 1 1 | 11 | | 0.161924 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.612363 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.424931 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.584495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.037849 Printed all double excitations greater than 0.196386 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379980 10.339788 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379980 10.339789 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.835945809476769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0204 % Double Excitation Contribution (+/-): 0.1265 % / 7.8531 % ||T1||/||T2|| : 3.3959 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 | | 0.951675 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.184228 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.171583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191855 Printed all double excitations greater than 0.056496 ******************************************************************************* -------------------------- 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= 0.621978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4723491880 12.8532752354 2 0.5295695354 14.4103200935 3 0.5479466566 14.9103869994 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.743576886080433 @@ 4 2 -108.686356538665734 @@ 4 3 -108.667979417456095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.493858 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493858 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493858 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0758 % Double Excitation Contribution : 99.9242 % ||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 | | 0.012904 | | 2 3 | 2 1 | 6 | | -0.005935 | | 3 2 | 1 1 | 3 | | 0.012904 | | 3 2 | 2 1 | 4 | | -0.005935 | | 4 1 | 1 2 | 2 | | 0.018646 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.616684 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.487215 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.240838 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.240838 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.487215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.005507 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2408 % Double Excitation Contribution : 99.7592 % ||T1||/||T2|| : 0.0491 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 | | -0.029431 | | 2 3 | 2 1 | 6 | | 0.012040 | | 3 2 | 1 1 | 3 | | -0.029431 | | 3 2 | 2 1 | 4 | | 0.012040 | | 4 1 | 1 2 | 2 | | -0.017291 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.567917 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.243424 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496389 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496389 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.243424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.009814 Printed all double excitations greater than 0.199759 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473964 12.897225 2 0.532507 14.490262 3 0.549986 14.965884 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473921 12.896037 2 0.532429 14.488137 3 0.549931 14.964379 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.665995232751030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.493851 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493851 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493851 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0736 % Double Excitation Contribution : 99.9264 % ||T1||/||T2|| : 0.0271 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 | | 0.012854 | | 2 3 | 2 1 | 6 | | -0.005835 | | 3 2 | 1 1 | 3 | | 0.012854 | | 3 2 | 2 1 | 4 | | -0.005835 | | 4 1 | 1 2 | 2 | | 0.018185 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.598919 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493837 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.249774 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.249774 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.005425 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2617 % Double Excitation Contribution : 99.7383 % ||T1||/||T2|| : 0.0512 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 | | -0.030861 | | 2 3 | 2 1 | 6 | | 0.012552 | | 3 2 | 1 1 | 3 | | -0.030861 | | 3 2 | 2 1 | 4 | | 0.012552 | | 4 1 | 1 2 | 2 | | -0.017645 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.576929 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.230322 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.497312 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.497312 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.230322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.010232 Printed all double excitations greater than 0.199738 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474294 12.906184 2 0.533096 14.506286 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.533096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474279 12.905799 2 0.533072 14.505615 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.682854523305821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.493849 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493849 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493849 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0732 % Double Excitation Contribution : 99.9268 % ||T1||/||T2|| : 0.0271 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 | | 0.012871 | | 2 3 | 2 1 | 6 | | -0.005826 | | 3 2 | 1 1 | 3 | | 0.012871 | | 3 2 | 2 1 | 4 | | -0.005826 | | 4 1 | 1 2 | 2 | | 0.018075 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.594736 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495502 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.251510 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.251510 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.005412 Printed all double excitations greater than 0.199927 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475501 12.939037 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475476 12.938357 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.740450192687248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.493845 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493845 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493845 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- 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= 0.613097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3989792364 10.8567772927 2 0.4508991721 12.2695906108 3 0.5180152299 14.0959114474 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.816946837688533 @@ 4 2 -108.765026902001736 @@ 4 3 -108.697910844160660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1248 % Double Excitation Contribution (+/-): 0.0473 % / 99.8279 % ||T1||/||T2|| : 0.0354 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 | | 0.024171 | | 3 2 | 1 1 | 3 | | 0.024171 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489971 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493562 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493562 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007066 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3495 % Double Excitation Contribution (+/-): 0.1444 % / 99.5061 % ||T1||/||T2|| : 0.0592 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 | | 0.040151 | | 3 2 | 1 1 | 3 | | -0.040151 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494311 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.475510 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.475510 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.011824 Printed all double excitations greater than 0.199650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1618 % Double Excitation Contribution (+/-): 0.4920 % / 99.3463 % ||T1||/||T2|| : 0.0403 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 | | 0.025656 | | 2 3 | 2 1 | 6 | | -0.012268 | | 3 2 | 1 1 | 3 | | -0.025657 | | 3 2 | 2 1 | 4 | | 0.012268 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.217187 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.928691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.008044 Printed all double excitations greater than 0.199838 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401212 10.917523 2 0.453725 12.346483 3 0.521764 14.197929 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401126 10.915190 2 0.453618 12.343562 3 0.521622 14.194053 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401129 10.915279 2 0.453622 12.343672 3 0.521627 14.194201 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.694298777445127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1252 % Double Excitation Contribution (+/-): 0.0472 % / 99.8275 % ||T1||/||T2|| : 0.0354 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 | | 0.024209 | | 3 2 | 1 1 | 3 | | 0.024209 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489909 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493604 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493604 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007077 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3563 % Double Excitation Contribution (+/-): 0.1423 % / 99.5014 % ||T1||/||T2|| : 0.0598 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 | | 0.040523 | | 3 2 | 1 1 | 3 | | -0.040523 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493712 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.477428 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.477428 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.011938 Printed all double excitations greater than 0.199643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1643 % Double Excitation Contribution (+/-): 0.5029 % / 99.3328 % ||T1||/||T2|| : 0.0406 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 | | 0.025894 | | 2 3 | 2 1 | 6 | | -0.012287 | | 3 2 | 1 1 | 3 | | -0.025894 | | 3 2 | 2 1 | 4 | | 0.012287 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.218623 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.929715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.008107 Printed all double excitations greater than 0.199836 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402650 10.956676 2 0.455516 12.395216 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402609 10.955543 2 0.455465 12.393831 Converged root to diff. 0.000051 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.760461163254405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1257 % Double Excitation Contribution (+/-): 0.0472 % / 99.8271 % ||T1||/||T2|| : 0.0355 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 | | 0.024255 | | 3 2 | 1 1 | 3 | | 0.024255 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489834 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493664 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493664 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007090 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3611 % Double Excitation Contribution (+/-): 0.1410 % / 99.4979 % ||T1||/||T2|| : 0.0602 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 | | 0.040789 | | 3 2 | 1 1 | 3 | | -0.040789 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493222 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.478718 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.478718 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.012019 Printed all double excitations greater than 0.199639 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403751 10.986628 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403727 10.985966 Converged root to diff. 0.000024 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.812199238437572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1258 % Double Excitation Contribution (+/-): 0.0472 % / 99.8269 % ||T1||/||T2|| : 0.0355 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 | | 0.024271 | | 3 2 | 1 1 | 3 | | 0.024271 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489800 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493689 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493689 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007095 Printed all double excitations greater than 0.199874 ******************************************************************************* -------------------------- 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= 0.722291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550430078 6.9400732761 2 0.3986889544 10.8488783187 3 0.6903138876 18.7843964207 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.960883066231261 @@ 5 2 -108.817237119650443 @@ 5 3 -108.525612186470383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2978 % Double Excitation Contribution : 3.7022 % ||T1||/||T2|| : 5.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.691311 | | 7 3 | 1 1 | 16 | | -0.691311 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040605 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040605 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.064444 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062122 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.064444 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8940 % Double Excitation Contribution : 3.1060 % ||T1||/||T2|| : 5.5853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.345687 | | 6 2 | 1 1 | 13 | | 0.633985 | | 7 3 | 1 1 | 16 | | 0.633985 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.039590 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.039590 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061251 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.061251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7875 % Double Excitation Contribution : 9.2125 % ||T1||/||T2|| : 3.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.885877 | | 6 2 | 1 1 | 13 | | 0.206073 | | 7 3 | 1 1 | 16 | | 0.206073 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069200 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.061680 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.106318 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.106318 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.101840 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.077752 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.101840 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.077752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060704 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= 0.690314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255695 6.957817 2 0.400660 10.902504 3 0.690849 18.798953 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= 0.690849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255685 6.957538 2 0.400630 10.901690 3 0.690841 18.798728 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.525085506885134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2996 % Double Excitation Contribution : 3.7004 % ||T1||/||T2|| : 5.1014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.691305 | | 7 3 | 1 1 | 16 | | -0.691305 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040597 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040597 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.064245 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062026 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.064245 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196265 Printed all double excitations greater than 0.038473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8853 % Double Excitation Contribution : 3.1147 % ||T1||/||T2|| : 5.5773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.348821 | | 6 2 | 1 1 | 13 | | 0.633012 | | 7 3 | 1 1 | 16 | | 0.633012 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.039713 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.039713 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061210 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.061210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8306 % Double Excitation Contribution : 9.1694 % ||T1||/||T2|| : 3.1474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.885292 | | 6 2 | 1 1 | 13 | | 0.207520 | | 7 3 | 1 1 | 16 | | 0.207520 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069156 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.061531 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.106105 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.106105 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.101241 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.077625 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.101241 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.077625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190610 Printed all double excitations greater than 0.060562 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= 0.400630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260582 7.090809 2 0.414436 11.277369 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= 0.414436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260385 7.085437 2 0.413909 11.263030 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= 0.413909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260392 7.085638 2 0.413927 11.263540 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.801998597604538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3168 % Double Excitation Contribution : 3.6832 % ||T1||/||T2|| : 5.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.691267 | | 7 3 | 1 1 | 16 | | -0.691267 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040549 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039479 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039479 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040549 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.062647 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061346 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.062647 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.061346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196282 Printed all double excitations greater than 0.038383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8270 % Double Excitation Contribution : 3.1730 % ||T1||/||T2|| : 5.5242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.371215 | | 6 2 | 1 1 | 13 | | 0.625834 | | 7 3 | 1 1 | 16 | | 0.625834 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.040576 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.040576 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.060783 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.060783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035626 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262453 7.141715 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262428 7.141040 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.953497681190598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3249 % Double Excitation Contribution : 3.6751 % ||T1||/||T2|| : 5.1196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.691254 | | 7 3 | 1 1 | 16 | | -0.691254 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040514 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040255 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040255 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040514 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.061960 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061018 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.061960 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.061018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038341 ******************************************************************************* -------------------------- 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= 0.558148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1453781195 3.9559398651 2 0.1972015050 5.3661259189 3 0.5514808021 15.0065559899 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.070547954572049 @@ 5 2 -109.018724569076383 @@ 5 3 -108.664445271977314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4724 % Double Excitation Contribution (+/-): 0.1340 % / 0.3936 % ||T1||/||T2|| : 13.7309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698732 | | 7 3 | 1 1 | 16 | | 0.698732 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016616 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4465 % Double Excitation Contribution (+/-): 0.0853 % / 0.4681 % ||T1||/||T2|| : 13.4044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.700693 | | 7 3 | 1 1 | 16 | | 0.700693 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015046 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015046 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016995 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5134 % Double Excitation Contribution (+/-): 0.2436 % / 2.2430 % ||T1||/||T2|| : 6.2623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.961040 | | 5 1 | 2 2 | 8 | | -0.202971 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.048879 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.048879 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.068539 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.068539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031538 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= 0.551481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145413 3.956899 2 0.197279 5.368225 3 0.551510 15.007357 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.664415838785786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4724 % Double Excitation Contribution (+/-): 0.1340 % / 0.3936 % ||T1||/||T2|| : 13.7308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698732 | | 7 3 | 1 1 | 16 | | 0.698732 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016617 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4464 % Double Excitation Contribution (+/-): 0.0853 % / 0.4682 % ||T1||/||T2|| : 13.4033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.700690 | | 7 3 | 1 1 | 16 | | 0.700690 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015047 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015047 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016995 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5143 % Double Excitation Contribution (+/-): 0.2433 % / 2.2423 % ||T1||/||T2|| : 6.2634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.961043 | | 5 1 | 2 2 | 8 | | -0.202980 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.048882 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.048882 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.068527 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.068527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031532 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= 0.197279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147136 4.003765 2 0.200804 5.464157 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= 0.200804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147122 4.003401 2 0.200776 5.463387 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.015150279298467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4761 % Double Excitation Contribution (+/-): 0.1336 % / 0.3904 % ||T1||/||T2|| : 13.7790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698628 | | 7 3 | 1 1 | 16 | | 0.698628 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016415 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4464 % Double Excitation Contribution (+/-): 0.0843 % / 0.4693 % ||T1||/||T2|| : 13.4026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.700593 | | 7 3 | 1 1 | 16 | | 0.700593 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014969 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014969 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016847 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014881 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147342 4.009384 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147341 4.009362 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.068584731284048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4766 % Double Excitation Contribution (+/-): 0.1334 % / 0.3900 % ||T1||/||T2|| : 13.7858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698618 | | 7 3 | 1 1 | 16 | | 0.698618 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016394 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014470 ******************************************************************************* -------------------------- 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= 0.739473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2517213893 6.8496874389 2 0.6066105693 16.5067132669 3 0.6740578199 18.3420463176 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.964204684730660 @@ 6 2 -108.609315504764666 @@ 6 3 -108.541868254140056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0269 % Double Excitation Contribution : 6.9731 % ||T1||/||T2|| : 3.6525 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 | | 0.958996 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.071236 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.164559 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.099585 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192901 Printed all double excitations greater than 0.052813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4055 % Double Excitation Contribution : 11.5945 % ||T1||/||T2|| : 2.7613 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 | | 0.900437 | | 6 1 | 1 1 | 1 | | 0.196276 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.244713 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090284 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.106943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.188048 Printed all double excitations greater than 0.068101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0879 % Double Excitation Contribution : 64.9121 % ||T1||/||T2|| : 0.7352 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 | | -0.312210 | | 6 1 | 1 1 | 1 | | 0.476181 | | 6 1 | 1 2 | 4 | | -0.119837 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.576532 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.210633 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.472119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.118470 Printed all double excitations greater than 0.161136 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= 0.674058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252269 6.864582 2 0.607680 16.535803 3 0.676392 18.405563 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= 0.676392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252250 6.864085 2 0.607643 16.534819 3 0.676311 18.403354 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.539615246448051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0595 % Double Excitation Contribution : 6.9405 % ||T1||/||T2|| : 3.6617 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 | | 0.959161 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.070944 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.164156 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.099315 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192935 Printed all double excitations greater than 0.052690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7356 % Double Excitation Contribution : 11.2644 % ||T1||/||T2|| : 2.8067 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 | | 0.902682 | | 6 1 | 1 1 | 1 | | 0.193940 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.239786 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090367 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.103942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.188399 Printed all double excitations greater than 0.067125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1404 % Double Excitation Contribution : 64.8596 % ||T1||/||T2|| : 0.7361 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 | | -0.305821 | | 6 1 | 1 1 | 1 | | 0.480714 | | 6 1 | 1 2 | 4 | | -0.120594 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.576524 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.209704 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.471955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.118559 Printed all double excitations greater than 0.161071 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= 0.607643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252791 6.878780 2 0.608680 16.563033 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= 0.608680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252783 6.878576 2 0.608665 16.562622 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.607260896427036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0926 % Double Excitation Contribution : 6.9074 % ||T1||/||T2|| : 3.6711 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 | | 0.959329 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.070656 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.163742 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.099032 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192969 Printed all double excitations greater than 0.052564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0524 % Double Excitation Contribution : 10.9476 % ||T1||/||T2|| : 2.8521 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 | | 0.904855 | | 6 1 | 1 1 | 1 | | 0.191610 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.234956 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090384 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.100970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188735 Printed all double excitations greater than 0.066174 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255131 6.942459 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255118 6.942118 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.960807910668166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2413 % Double Excitation Contribution : 6.7587 % ||T1||/||T2|| : 3.7143 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 | | 0.960082 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069417 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.161862 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.097696 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.193123 Printed all double excitations greater than 0.051995 ******************************************************************************* -------------------------- 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= 0.715233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2053212642 5.5870758065 2 0.5587626889 15.2047062098 3 0.6291940694 17.1212415647 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.010604809865555 @@ 6 2 -108.657163385160359 @@ 6 3 -108.586732004671902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5911 % Double Excitation Contribution (+/-): 0.2504 % / 1.1585 % ||T1||/||T2|| : 8.3652 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 | | 0.986438 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033194 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059461 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028817 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2716 % Double Excitation Contribution (+/-): 0.1373 % / 1.5911 % ||T1||/||T2|| : 7.5404 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 | | 0.955479 | | 5 2 | 2 1 | 8 | | -0.198374 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.077309 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.054361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3353 % Double Excitation Contribution (+/-): 15.0877 % / 70.5769 % ||T1||/||T2|| : 0.4091 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 | | -0.088695 | | 5 2 | 1 1 | 7 | | -0.117475 | | 6 1 | 1 1 | 1 | | 0.335836 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.531573 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.378197 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.611638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.075724 Printed all double excitations greater than 0.185110 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= 0.629194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206051 5.606938 2 0.559844 15.234125 3 0.632640 17.215022 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= 0.632640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206028 5.606317 2 0.559808 15.233143 3 0.632512 17.211532 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= 0.632512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206029 5.606340 2 0.559809 15.233180 3 0.632517 17.211659 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.583409213349711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5969 % Double Excitation Contribution (+/-): 0.2489 % / 1.1541 % ||T1||/||T2|| : 8.3828 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 | | 0.986441 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033287 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059303 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028734 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3179 % Double Excitation Contribution (+/-): 0.1349 % / 1.5472 % ||T1||/||T2|| : 7.6453 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 | | 0.955521 | | 5 2 | 2 1 | 8 | | -0.198840 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.075323 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.026016 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.053731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6211 % Double Excitation Contribution (+/-): 14.8449 % / 70.5341 % ||T1||/||T2|| : 0.4138 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 | | -0.088966 | | 5 2 | 1 1 | 7 | | -0.108179 | | 6 1 | 1 1 | 1 | | 0.343141 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.529416 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.375089 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.613634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.076475 Printed all double excitations greater than 0.184801 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= 0.559809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206587 5.621510 2 0.560647 15.255972 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= 0.560647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206582 5.621394 2 0.560637 15.255697 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.655289522661164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6014 % Double Excitation Contribution (+/-): 0.2479 % / 1.1507 % ||T1||/||T2|| : 8.3964 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 | | 0.986444 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033352 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059167 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028676 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3514 % Double Excitation Contribution (+/-): 0.1335 % / 1.5151 % ||T1||/||T2|| : 7.7239 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 | | 0.955570 | | 5 2 | 2 1 | 8 | | -0.199141 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.073940 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.025851 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.053084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025679 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208840 5.682825 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208830 5.682563 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.007095715002364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6235 % Double Excitation Contribution (+/-): 0.2432 % / 1.1334 % ||T1||/||T2|| : 8.4645 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 | | 0.986474 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033540 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.058481 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028362 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023465 ******************************************************************************* -------------------------- 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= 0.739473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2517213893 6.8496874389 2 0.6066105693 16.5067132669 3 0.6740578199 18.3420463176 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.964204684730646 @@ 7 2 -108.609315504764652 @@ 7 3 -108.541868254140070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0269 % Double Excitation Contribution : 6.9731 % ||T1||/||T2|| : 3.6525 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 | | 0.958996 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.071236 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.099585 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.164559 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192901 Printed all double excitations greater than 0.052813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4055 % Double Excitation Contribution : 11.5945 % ||T1||/||T2|| : 2.7613 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 | | 0.900437 | | 7 1 | 1 1 | 1 | | 0.196276 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.244713 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.106943 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.090284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.188048 Printed all double excitations greater than 0.068101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0879 % Double Excitation Contribution : 64.9121 % ||T1||/||T2|| : 0.7352 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 | | -0.312210 | | 7 1 | 1 1 | 1 | | 0.476181 | | 7 1 | 1 2 | 4 | | -0.119837 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.210633 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.576532 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.472119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.118470 Printed all double excitations greater than 0.161136 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= 0.674058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252269 6.864582 2 0.607680 16.535803 3 0.676392 18.405563 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= 0.676392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252250 6.864085 2 0.607643 16.534819 3 0.676311 18.403354 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.539615246448051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0595 % Double Excitation Contribution : 6.9405 % ||T1||/||T2|| : 3.6617 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 | | 0.959161 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.070944 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.099315 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.164156 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192935 Printed all double excitations greater than 0.052690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7356 % Double Excitation Contribution : 11.2644 % ||T1||/||T2|| : 2.8067 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 | | 0.902682 | | 7 1 | 1 1 | 1 | | 0.193940 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.239786 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.103942 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.090367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.188399 Printed all double excitations greater than 0.067125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1404 % Double Excitation Contribution : 64.8596 % ||T1||/||T2|| : 0.7361 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 | | -0.305821 | | 7 1 | 1 1 | 1 | | 0.480714 | | 7 1 | 1 2 | 4 | | -0.120594 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.209704 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.576524 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.471955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.118559 Printed all double excitations greater than 0.161071 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= 0.607643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252791 6.878780 2 0.608680 16.563033 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= 0.608680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252783 6.878576 2 0.608665 16.562622 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.607260896427036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0926 % Double Excitation Contribution : 6.9074 % ||T1||/||T2|| : 3.6711 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 | | 0.959329 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.070656 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.099032 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.163742 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192969 Printed all double excitations greater than 0.052564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0524 % Double Excitation Contribution : 10.9476 % ||T1||/||T2|| : 2.8521 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 | | 0.904855 | | 7 1 | 1 1 | 1 | | 0.191610 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.234956 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.100970 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.090384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188735 Printed all double excitations greater than 0.066174 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255131 6.942459 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255118 6.942118 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.960807910668166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2413 % Double Excitation Contribution : 6.7587 % ||T1||/||T2|| : 3.7143 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 | | 0.960082 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069417 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.097696 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.161862 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.193123 Printed all double excitations greater than 0.051995 ******************************************************************************* -------------------------- 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= 0.715233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2053212642 5.5870758065 2 0.5587626889 15.2047062098 3 0.6291940694 17.1212415647 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.010604809865555 @@ 7 2 -108.657163385160359 @@ 7 3 -108.586732004671902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5911 % Double Excitation Contribution (+/-): 0.2504 % / 1.1585 % ||T1||/||T2|| : 8.3652 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 | | 0.986438 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028817 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059461 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033194 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2716 % Double Excitation Contribution (+/-): 0.1373 % / 1.5911 % ||T1||/||T2|| : 7.5404 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 | | 0.955479 | | 5 3 | 2 1 | 9 | | -0.198374 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.077309 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.054361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3353 % Double Excitation Contribution (+/-): 15.0877 % / 70.5769 % ||T1||/||T2|| : 0.4091 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 | | -0.088695 | | 5 3 | 1 1 | 8 | | -0.117475 | | 7 1 | 1 1 | 1 | | 0.335836 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.378197 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.531573 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.611638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.075724 Printed all double excitations greater than 0.185110 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= 0.629194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206051 5.606938 2 0.559844 15.234125 3 0.632640 17.215022 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= 0.632640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206028 5.606317 2 0.559808 15.233143 3 0.632512 17.211532 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= 0.632512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206029 5.606340 2 0.559809 15.233180 3 0.632517 17.211659 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.583409213349697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5969 % Double Excitation Contribution (+/-): 0.2489 % / 1.1541 % ||T1||/||T2|| : 8.3828 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 | | 0.986441 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028734 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059303 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033287 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3179 % Double Excitation Contribution (+/-): 0.1349 % / 1.5472 % ||T1||/||T2|| : 7.6453 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 | | 0.955521 | | 5 3 | 2 1 | 9 | | -0.198840 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.075323 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.026016 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.053731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6211 % Double Excitation Contribution (+/-): 14.8449 % / 70.5341 % ||T1||/||T2|| : 0.4138 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 | | -0.088966 | | 5 3 | 1 1 | 8 | | -0.108179 | | 7 1 | 1 1 | 1 | | 0.343141 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.375089 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.529416 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.613634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.076475 Printed all double excitations greater than 0.184801 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= 0.559809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206587 5.621510 2 0.560647 15.255972 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= 0.560647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206582 5.621394 2 0.560637 15.255697 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.655289522661164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6014 % Double Excitation Contribution (+/-): 0.2479 % / 1.1507 % ||T1||/||T2|| : 8.3964 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 | | 0.986444 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028676 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059167 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033352 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3514 % Double Excitation Contribution (+/-): 0.1335 % / 1.5151 % ||T1||/||T2|| : 7.7239 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 | | 0.955570 | | 5 3 | 2 1 | 9 | | -0.199141 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.073940 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.025851 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.053084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025679 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208840 5.682825 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208830 5.682563 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.007095715002350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6235 % Double Excitation Contribution (+/-): 0.2432 % / 1.1334 % ||T1||/||T2|| : 8.4645 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 | | 0.986474 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028362 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.058481 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033540 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023465 ******************************************************************************* -------------------------- 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= 0.949735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2317324069 6.3057595592 2 0.2494554953 6.7880293253 3 0.8282298195 22.5372798324 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.984193667118035 @@ 8 2 -108.966470578780417 @@ 8 3 -108.387696254566961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9782 % Double Excitation Contribution : 2.0218 % ||T1||/||T2|| : 6.9615 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 | | -0.696889 | | 7 2 | 1 1 | 3 | | 0.696889 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010635 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010635 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006800 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006800 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005727 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007195 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005727 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007195 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014755 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008071 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014755 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008071 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012423 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006555 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022616 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011667 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021661 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.016564 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014512 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016581 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015817 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016581 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012423 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006555 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.008555 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021661 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.016564 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022616 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.008555 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011667 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014512 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015817 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008494 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013158 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022338 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006265 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011242 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022338 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009076 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005947 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006867 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011242 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007993 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006097 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006810 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006846 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013379 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013379 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023950 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023950 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006810 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008773 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006846 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006675 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008494 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013158 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006265 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011242 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011242 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022338 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022338 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009076 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005947 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006867 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007993 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006097 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006810 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006846 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013379 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013379 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023950 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006810 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006846 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023950 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008773 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006675 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.005868 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011773 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006519 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020770 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006555 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014512 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006127 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014255 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009165 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006980 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007550 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012423 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.006564 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.013417 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007519 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008744 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.020006 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.008520 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005941 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006457 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006177 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012423 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.005868 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006555 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014512 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007519 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.008520 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.006564 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008744 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.013417 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011773 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006519 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006127 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014255 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006979 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007550 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005941 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006177 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020770 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.020006 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006457 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.005688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2821 % Double Excitation Contribution : 3.7179 % ||T1||/||T2|| : 5.0889 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 | | 0.691365 | | 7 2 | 1 1 | 3 | | 0.691365 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.066320 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.062823 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.066320 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.062823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0681 % Double Excitation Contribution : 99.9319 % ||T1||/||T2|| : 0.0261 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 | | -0.016908 | | 6 3 | 2 1 | 7 | | 0.007234 | | 7 2 | 1 1 | 3 | | 0.016907 | | 7 2 | 2 1 | 4 | | -0.007234 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684230 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.005220 Printed all double excitations greater than 0.199932 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= 0.828230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234939 6.393014 2 0.252672 6.875557 3 0.834503 22.707989 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= 0.834503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234790 6.388960 2 0.252522 6.871461 3 0.834198 22.699679 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= 0.834198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234797 6.389153 2 0.252529 6.871655 3 0.834213 22.700087 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.381713217237959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9566 % Double Excitation Contribution : 2.0434 % ||T1||/||T2|| : 6.9238 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 | | -0.696750 | | 7 2 | 1 1 | 3 | | 0.696750 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010690 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010690 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006808 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006808 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005818 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007251 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005818 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007251 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014793 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008103 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014793 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008103 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012420 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006554 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023253 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012045 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022186 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.016895 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014505 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016603 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015819 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016603 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012420 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006554 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.008581 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022186 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.016895 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023253 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.008581 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012045 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014505 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015819 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008498 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013163 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022338 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006333 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011252 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022338 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009066 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005915 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006873 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011252 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007998 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006163 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006815 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006834 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013409 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013409 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023951 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023951 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006815 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008782 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006834 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006692 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008498 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013163 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006333 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011252 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011252 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022338 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022338 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009066 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005915 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006873 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007998 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006163 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006815 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006834 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013409 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013409 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023951 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006815 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006834 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023951 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008782 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006692 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.005815 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011456 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006420 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020762 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006554 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014505 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006121 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014234 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009158 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006989 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007543 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012420 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007168 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.013757 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008235 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008747 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019978 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.008907 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005929 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006444 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006182 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012420 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.005815 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006554 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014505 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008235 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.008907 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007168 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008747 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.013757 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011456 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006420 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006121 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014234 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006989 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007543 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005929 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006182 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020762 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019978 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006444 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.005718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2902 % Double Excitation Contribution : 3.7098 % ||T1||/||T2|| : 5.0947 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 | | 0.691333 | | 7 2 | 1 1 | 3 | | 0.691333 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.065300 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.062447 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.065300 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.062447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196255 Printed all double excitations greater than 0.038522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0677 % Double Excitation Contribution : 99.9323 % ||T1||/||T2|| : 0.0260 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 | | -0.016805 | | 6 3 | 2 1 | 7 | | 0.007331 | | 7 2 | 1 1 | 3 | | 0.016805 | | 7 2 | 2 1 | 4 | | -0.007332 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684252 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.005205 Printed all double excitations greater than 0.199932 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= 0.252529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244605 6.656039 2 0.262551 7.144386 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= 0.262551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244486 6.652797 2 0.262427 7.140999 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= 0.262427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244487 6.652836 2 0.262428 7.141040 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.953497689597356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8932 % Double Excitation Contribution : 2.1068 % ||T1||/||T2|| : 6.8166 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 | | -0.696318 | | 7 2 | 1 1 | 3 | | 0.696318 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010894 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010894 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006845 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006845 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006103 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007424 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006103 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007424 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014924 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008212 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014924 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008212 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012393 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006545 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025055 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013114 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.023655 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.017824 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014466 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016632 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015788 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016632 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012393 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006545 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.008678 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.023655 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.017824 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025055 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.008678 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013114 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014466 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015788 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008499 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013175 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022320 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006537 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011280 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022320 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008985 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006892 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011280 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008007 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006374 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006828 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006791 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013486 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013486 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023929 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023929 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006828 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008804 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006791 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006734 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008499 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013175 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006537 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011280 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011280 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022320 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022320 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008985 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006892 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008007 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006374 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006828 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006791 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013486 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013486 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023929 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006828 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006791 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023929 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008804 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006734 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010390 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006081 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020672 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006545 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014466 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006110 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014157 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009124 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007029 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007519 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012393 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.008983 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.014745 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010383 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008755 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019828 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010035 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005892 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006403 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006197 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012393 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006545 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014466 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010383 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010035 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.008983 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008755 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.014745 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010390 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006081 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006110 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014157 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007029 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007519 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005892 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006197 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020672 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019828 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006403 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.005806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3250 % Double Excitation Contribution : 3.6750 % ||T1||/||T2|| : 5.1197 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 | | 0.691254 | | 7 2 | 1 1 | 3 | | 0.691254 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.061955 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.061028 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.061955 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.061028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038340 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244699 6.658586 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244696 6.658521 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.971229934683663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8919 % Double Excitation Contribution : 2.1081 % ||T1||/||T2|| : 6.8143 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 | | -0.696310 | | 7 2 | 1 1 | 3 | | 0.696310 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010899 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010899 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006847 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006847 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006110 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007431 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006110 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007431 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014929 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008217 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014929 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008217 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012393 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006544 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025086 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013141 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.023681 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.017848 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014465 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016631 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015787 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016631 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012393 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006544 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.008682 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.023681 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.017848 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025086 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.008682 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013141 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014465 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015787 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008499 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013176 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022320 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006538 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011281 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022320 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008983 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006893 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011281 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008007 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006377 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006828 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006791 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013487 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013487 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023929 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023929 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006828 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008805 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006791 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006736 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008499 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013176 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006538 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011281 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011281 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022320 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022320 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008983 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006893 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008007 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006377 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006828 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006791 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013487 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013487 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023929 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006828 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006791 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023929 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008805 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006736 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010373 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006076 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020667 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006544 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014465 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006111 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014155 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009124 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007031 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007519 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012393 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009016 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.014767 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010421 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008756 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019822 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010060 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005893 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006404 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006198 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012393 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006544 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014465 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010421 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010060 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009016 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008756 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.014767 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010373 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006076 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006111 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014155 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007031 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007519 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005893 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006198 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020667 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019822 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006404 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.005808 ******************************************************************************* -------------------------- 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= 0.764162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1943570059 5.2887231610 2 0.2239230879 6.0932571777 3 0.6739980989 18.3404212270 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.021569068177484 @@ 8 2 -108.992002986181902 @@ 8 3 -108.541927975122164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4472 % Double Excitation Contribution (+/-): 0.0861 % / 0.4667 % ||T1||/||T2|| : 13.4124 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 | | 0.700770 | | 7 2 | 1 1 | 3 | | 0.700770 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.017094 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.017094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9329 % Double Excitation Contribution (+/-): 0.1075 % / 0.9595 % ||T1||/||T2|| : 9.6288 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 | | 0.700006 | | 7 2 | 1 1 | 3 | | -0.700006 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033543 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.031676 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033543 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.031676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0809 % Double Excitation Contribution (+/-): 0.3768 % / 98.5424 % ||T1||/||T2|| : 0.1045 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 | | 0.043944 | | 8 1 | 1 2 | 2 | | -0.093235 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692636 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.020793 Printed all double excitations greater than 0.198916 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= 0.673998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195693 5.325090 2 0.225514 6.136549 3 0.677014 18.422490 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= 0.677014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195652 5.323972 2 0.225468 6.135292 3 0.676918 18.419876 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.539008081340484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4467 % Double Excitation Contribution (+/-): 0.0858 % / 0.4675 % ||T1||/||T2|| : 13.4068 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 | | 0.700734 | | 7 2 | 1 1 | 3 | | 0.700734 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.017052 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.017052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9392 % Double Excitation Contribution (+/-): 0.1072 % / 0.9536 % ||T1||/||T2|| : 9.6576 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 | | 0.699995 | | 7 2 | 1 1 | 3 | | -0.699995 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033160 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.031515 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033160 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.031515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0894 % Double Excitation Contribution (+/-): 0.3750 % / 98.5356 % ||T1||/||T2|| : 0.1049 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 | | 0.044212 | | 8 1 | 1 2 | 2 | | -0.093578 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692581 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.020875 Printed all double excitations greater than 0.198908 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= 0.225468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200566 5.457689 2 0.231374 6.296010 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= 0.231374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200518 5.456362 2 0.231318 6.294494 Converged root to diff. 0.000056 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.984607669960269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4463 % Double Excitation Contribution (+/-): 0.0844 % / 0.4693 % ||T1||/||T2|| : 13.4021 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 | | 0.700599 | | 7 2 | 1 1 | 3 | | 0.700599 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016856 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9642 % Double Excitation Contribution (+/-): 0.1055 % / 0.9302 % ||T1||/||T2|| : 9.7748 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 | | 0.699955 | | 7 2 | 1 1 | 3 | | -0.699955 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.031699 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.030902 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.031699 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.030902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020355 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200776 5.463393 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200774 5.463336 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.015152155592006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4464 % Double Excitation Contribution (+/-): 0.0843 % / 0.4693 % ||T1||/||T2|| : 13.4024 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 | | 0.700594 | | 7 2 | 1 1 | 3 | | 0.700594 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016849 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014881 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8266142735 Total MP2 energy: -109.2186559218 Total CC2 energy: -109.2330828525 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8155453 | 22.19212 | 178991.497 | 90.76 | | ^1Ag | 2 | 0.9909061 | 26.96393 | 217478.757 | 79.29 | | ^1Ag | 3 | 1.0093056 | 27.46460 | 221516.981 | 82.93 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7623600 | 20.74487 | 167318.685 | 97.26 | | ^3Ag | 2 | 0.9438617 | 25.68378 | 207153.702 | 97.54 | | ^3Ag | 3 | 1.0009074 | 27.23608 | 219673.778 | 96.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4908829 | 13.35760 | 107736.350 | 88.12 | | ^1B3u | 2 | 0.9996639 | 27.20224 | 219400.873 | 89.06 | | ^1B3u | 3 | 1.0506379 | 28.58931 | 230588.357 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3983820 | 10.84053 | 87434.746 | 97.58 | | ^3B3u | 2 | 0.9759577 | 26.55716 | 214197.949 | 96.00 | | ^3B3u | 3 | 1.0155778 | 27.63528 | 222893.565 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4908822 | 13.35758 | 107736.191 | 88.12 | | ^1B2u | 2 | 0.9996642 | 27.20225 | 219400.922 | 89.06 | | ^1B2u | 3 | 1.0506374 | 28.58930 | 230588.257 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3983828 | 10.84055 | 87434.914 | 97.58 | | ^3B2u | 2 | 0.9759575 | 26.55716 | 214197.919 | 96.00 | | ^3B2u | 3 | 1.0155795 | 27.63532 | 222893.925 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0093057 | 27.46461 | 221516.995 | 73.93 | | ^1B1g | 2 | 1.0161164 | 27.64993 | 223011.769 | 75.65 | | ^1B1g | 3 | 1.2024753 | 32.72102 | 263912.819 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0021853 | 27.27085 | 219954.239 | 93.93 | | ^3B1g | 2 | 1.0153193 | 27.62824 | 222836.820 | 92.09 | | ^3B1g | 3 | 1.2024754 | 32.72102 | 263912.833 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3041411 | 8.27610 | 66751.255 | 97.83 | | ^1B1u | 2 | 0.4691822 | 12.76710 | 102973.589 | 97.39 | | ^1B1u | 3 | 0.7051873 | 19.18912 | 154770.727 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1895283 | 5.15733 | 41596.650 | 99.53 | | ^3B1u | 2 | 0.2361111 | 6.42491 | 51820.403 | 99.51 | | ^3B1u | 3 | 0.5722215 | 15.57094 | 125588.097 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2675897 | 7.28149 | 58729.150 | 94.86 | | ^1B2g | 2 | 0.6614520 | 17.99902 | 145171.928 | 97.78 | | ^1B2g | 3 | 0.8828475 | 24.02350 | 193762.630 | 85.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2249479 | 6.12114 | 49370.351 | 98.65 | | ^3B2g | 2 | 0.6058241 | 16.48531 | 132963.019 | 99.44 | | ^3B2g | 3 | 0.8545269 | 23.25286 | 187546.970 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2675897 | 7.28149 | 58729.150 | 94.86 | | ^1B3g | 2 | 0.6614520 | 17.99902 | 145171.928 | 97.78 | | ^1B3g | 3 | 0.8828475 | 24.02350 | 193762.630 | 85.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2249479 | 6.12114 | 49370.351 | 98.65 | | ^3B3g | 2 | 0.6058241 | 16.48531 | 132963.019 | 99.44 | | ^3B3g | 3 | 0.8545269 | 23.25286 | 187546.970 | 97.87 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2785470 | 7.57965 | 61133.996 | 98.30 | | ^1Au | 2 | 0.3041408 | 8.27609 | 66751.180 | 97.83 | | ^1Au | 3 | 1.1608507 | 31.58835 | 254777.278 | 92.34 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2361054 | 6.42476 | 51819.149 | 99.51 | | ^3Au | 2 | 0.2741476 | 7.45994 | 60168.444 | 99.33 | | ^3Au | 3 | 1.1510175 | 31.32078 | 252619.130 | 98.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4175375792 2 ^1Ag -108.2421767178 3 ^1Ag -108.2237772128 1 ^3Ag -108.4707228246 2 ^3Ag -108.2892211271 3 ^3Ag -108.2321754661 1 ^1B3u -108.7421999173 2 ^1B3u -108.2334189134 3 ^1B3u -108.1824449846 1 ^3B3u -108.8347008327 2 ^3B3u -108.2571251756 3 ^3B3u -108.2175050341 1 ^1B2u -108.7422006440 2 ^1B2u -108.2334186869 3 ^1B2u -108.1824454366 1 ^3B2u -108.8347000672 2 ^3B2u -108.2571253144 3 ^3B2u -108.2175033928 1 ^1B1g -108.2237771516 2 ^1B1g -108.2169664602 3 ^1B1g -108.0306075597 1 ^3B1g -108.2308975898 2 ^3B1g -108.2177635845 3 ^3B1g -108.0306074989 1 ^1B1u -108.9289417550 2 ^1B1u -108.7639006545 3 ^1B1u -108.5278955284 1 ^3B1u -109.0435545701 2 ^3B1u -108.9969717196 3 ^3B1u -108.6608613731 1 ^1B2g -108.9654931557 2 ^1B2g -108.5716308735 3 ^1B2g -108.3502353421 1 ^3B2g -109.0081349778 2 ^3B2g -108.6272587570 3 ^3B2g -108.3785559758 1 ^1B3g -108.9654931557 2 ^1B3g -108.5716308735 3 ^1B3g -108.3502353421 1 ^3B3g -109.0081349778 2 ^3B3g -108.6272587570 3 ^3B3g -108.3785559758 1 ^1Au -108.9545358709 2 ^1Au -108.9289420961 3 ^1Au -108.0722321503 1 ^3Au -108.9969774351 2 ^3Au -108.9589352463 3 ^3Au -108.0820653952 Total SCF energy: -108.8266142735 Total RSTAR energy: -109.2330828525 Total CCSD energy: -109.1930732220 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4615761 | 12.56013 | 101304.249 | 0.58 | | ^1Ag | 2 | 0.6082537 | 16.55143 | 133496.256 | 0.16 | | ^1Ag | 3 | 0.6219755 | 16.92482 | 136507.848 | 4.81 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6634410 | 18.05315 | 145608.471 | 8.15 | | ^3Ag | 2 | 0.7504660 | 20.42122 | 164708.246 | 93.80 | | ^3Ag | 3 | 0.8748633 | 23.80624 | 192010.295 | 25.82 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4506797 | 12.26362 | 98912.757 | 63.17 | | ^1B3u | 2 | 0.6040058 | 16.43583 | 132563.947 | 28.15 | | ^1B3u | 3 | 0.6491062 | 17.66308 | 142462.353 | 5.41 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3875778 | 10.54653 | 85063.504 | 96.48 | | ^3B3u | 2 | 0.5076788 | 13.81464 | 111422.626 | 1.62 | | ^3B3u | 3 | 0.5701374 | 15.51423 | 125130.694 | 9.85 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4506797 | 12.26362 | 98912.757 | 63.17 | | ^1B2u | 2 | 0.6040058 | 16.43583 | 132563.945 | 28.15 | | ^1B2u | 3 | 0.6491063 | 17.66308 | 142462.358 | 5.41 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3875778 | 10.54653 | 85063.503 | 96.48 | | ^3B2u | 2 | 0.5076789 | 13.81465 | 111422.636 | 1.62 | | ^3B2u | 3 | 0.5701373 | 15.51423 | 125130.683 | 9.85 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5290220 | 14.39542 | 116106.902 | 0.00 | | ^1B1g | 2 | 0.6082537 | 16.55142 | 133496.248 | 0.08 | | ^1B1g | 3 | 0.6219777 | 16.92488 | 136508.332 | 2.60 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4606904 | 12.53602 | 101109.849 | 0.14 | | ^3B1g | 2 | 0.5200024 | 14.14999 | 114127.343 | 0.52 | | ^3B1g | 3 | 0.6130973 | 16.68323 | 134559.311 | 0.47 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2743915 | 7.46657 | 60221.984 | 96.34 | | ^1B1u | 2 | 0.4644545 | 12.63845 | 101935.978 | 96.68 | | ^1B1u | 3 | 0.7222912 | 19.65454 | 158524.599 | 92.98 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1462317 | 3.97917 | 32094.148 | 99.50 | | ^3B1u | 2 | 0.2052667 | 5.58559 | 45050.843 | 99.44 | | ^3B1u | 3 | 0.5581480 | 15.18798 | 122499.319 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2597573 | 7.06836 | 57010.141 | 94.22 | | ^1B2g | 2 | 0.6265887 | 17.05034 | 137520.315 | 94.14 | | ^1B2g | 3 | 0.7394733 | 20.12209 | 162295.622 | 45.00 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2122976 | 5.77691 | 46593.941 | 98.78 | | ^3B2g | 2 | 0.5729252 | 15.59009 | 125742.539 | 98.92 | | ^3B2g | 3 | 0.7152327 | 19.46247 | 156975.423 | 36.25 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2597573 | 7.06836 | 57010.141 | 94.22 | | ^1B3g | 2 | 0.6265887 | 17.05034 | 137520.315 | 94.14 | | ^1B3g | 3 | 0.7394733 | 20.12209 | 162295.622 | 45.00 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2122976 | 5.77691 | 46593.941 | 98.78 | | ^3B3g | 2 | 0.5729252 | 15.59009 | 125742.539 | 98.92 | | ^3B3g | 3 | 0.7152327 | 19.46247 | 156975.423 | 36.25 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2546253 | 6.92871 | 55883.797 | 97.68 | | ^1Au | 2 | 0.2743917 | 7.46658 | 60222.006 | 96.33 | | ^1Au | 3 | 0.9497352 | 25.84361 | 208442.791 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2052670 | 5.58560 | 45050.889 | 99.44 | | ^3Au | 2 | 0.2410575 | 6.55951 | 52906.015 | 99.05 | | ^3Au | 3 | 0.7641623 | 20.79391 | 167714.243 | 1.42 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7314970962 2 ^1Ag -108.5848195171 3 ^1Ag -108.5710976957 1 ^3Ag -108.5296322053 2 ^3Ag -108.4426072292 3 ^3Ag -108.3182099384 1 ^1B3u -108.7423935358 2 ^1B3u -108.5890674336 3 ^1B3u -108.5439669732 1 ^3B3u -108.8054953741 2 ^3B3u -108.6853943801 3 ^3B3u -108.6229358244 1 ^1B2u -108.7423935373 2 ^1B2u -108.5890674424 3 ^1B2u -108.5439669529 1 ^3B2u -108.8054953811 2 ^3B2u -108.6853943351 3 ^3B2u -108.6229358745 1 ^1B1g -108.6640512478 2 ^1B1g -108.5848195562 3 ^1B1g -108.5710954899 1 ^3B1g -108.7323828490 2 ^3B1g -108.6730707819 3 ^3B1g -108.5799758834 1 ^1B1u -108.9186816724 2 ^1B1u -108.7286187279 3 ^1B1u -108.4707819968 1 ^3B1u -109.0468415238 2 ^3B1u -108.9878064745 3 ^3B1u -108.6349252517 1 ^1B2g -108.9333159043 2 ^1B2g -108.5664845573 3 ^1B2g -108.4535999534 1 ^3B2g -108.9807756036 2 ^3B2g -108.6201480517 3 ^3B2g -108.4778405598 1 ^1B3g -108.9333159043 2 ^1B3g -108.5664845573 3 ^1B3g -108.4535999534 1 ^3B3g -108.9807756036 2 ^3B3g -108.6201480517 3 ^3B3g -108.4778405598 1 ^1Au -108.9384479046 2 ^1Au -108.9186815683 3 ^1Au -108.2433379783 1 ^3Au -108.9878062644 2 ^3Au -108.9520156769 3 ^3Au -108.4289108970 Total SCF energy: -108.8266142735 Total RSTAR energy: -109.1930732220 Total CC3 energy: -109.2159260741 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4012036 | 10.91731 | 88054.013 | 0.43 | | ^1Ag | 2 | 0.4754759 | 12.93836 | 104354.892 | 0.00 | | ^1Ag | 3 | 0.5330746 | 14.50570 | 116996.347 | 0.14 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4037255 | 10.98593 | 88607.515 | 0.13 | | ^3Ag | 2 | 0.5837827 | 15.88554 | 128125.493 | 3.06 | | ^3Ag | 3 | 0.5856628 | 15.93669 | 128538.122 | 3.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4144138 | 11.27677 | 90953.307 | 38.63 | | ^1B3u | 2 | 0.5123848 | 13.94270 | 112455.470 | 0.04 | | ^1B3u | 3 | 0.5397463 | 14.68724 | 118460.615 | 39.41 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3799803 | 10.33979 | 83396.028 | 92.02 | | ^3B3u | 2 | 0.4279050 | 11.64389 | 93914.288 | 3.58 | | ^3B3u | 3 | 0.4821234 | 13.11925 | 105813.858 | 31.81 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4144138 | 11.27677 | 90953.307 | 38.63 | | ^1B2u | 2 | 0.5123848 | 13.94270 | 112455.473 | 0.04 | | ^1B2u | 3 | 0.5397459 | 14.68723 | 118460.539 | 39.43 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3799803 | 10.33979 | 83396.028 | 92.02 | | ^3B2u | 2 | 0.4279050 | 11.64389 | 93914.288 | 3.58 | | ^3B2u | 3 | 0.4821234 | 13.11925 | 105813.855 | 31.81 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4754759 | 12.93836 | 104354.893 | 0.00 | | ^1B1g | 2 | 0.5330716 | 14.50561 | 116995.681 | 0.07 | | ^1B1g | 3 | 0.5499308 | 14.96438 | 120695.868 | 0.26 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4037268 | 10.98597 | 88607.798 | 0.13 | | ^3B1g | 2 | 0.4554649 | 12.39383 | 99962.992 | 0.36 | | ^3B1g | 3 | 0.5216273 | 14.19420 | 114483.958 | 0.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2624284 | 7.14104 | 57596.374 | 96.32 | | ^1B1u | 2 | 0.4139275 | 11.26354 | 90846.579 | 96.83 | | ^1B1u | 3 | 0.6908406 | 18.79873 | 151621.977 | 90.83 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1473413 | 4.00936 | 32337.687 | 99.48 | | ^3B1u | 2 | 0.2007758 | 5.46339 | 44065.193 | 99.45 | | ^3B1u | 3 | 0.5515102 | 15.00736 | 121042.504 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2551182 | 6.94212 | 55991.964 | 93.24 | | ^1B2g | 2 | 0.6086652 | 16.56262 | 133586.564 | 89.05 | | ^1B2g | 3 | 0.6763108 | 18.40335 | 148433.068 | 35.14 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2088304 | 5.68256 | 45832.966 | 98.62 | | ^3B2g | 2 | 0.5606366 | 15.25570 | 123045.499 | 98.35 | | ^3B2g | 3 | 0.6325169 | 17.21166 | 138821.404 | 14.62 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2551182 | 6.94212 | 55991.964 | 93.24 | | ^1B3g | 2 | 0.6086652 | 16.56262 | 133586.564 | 89.05 | | ^1B3g | 3 | 0.6763108 | 18.40335 | 148433.068 | 35.14 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2088304 | 5.68256 | 45832.966 | 98.62 | | ^3B3g | 2 | 0.5606366 | 15.25570 | 123045.499 | 98.35 | | ^3B3g | 3 | 0.6325169 | 17.21166 | 138821.404 | 14.62 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2446961 | 6.65852 | 53704.594 | 97.89 | | ^1Au | 2 | 0.2624284 | 7.14104 | 57596.372 | 96.33 | | ^1Au | 3 | 0.8342129 | 22.70009 | 183088.558 | 0.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2007739 | 5.46334 | 44064.781 | 99.45 | | ^3Au | 2 | 0.2313184 | 6.29449 | 50768.521 | 98.96 | | ^3Au | 3 | 0.6769180 | 18.41988 | 148566.326 | 1.09 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8147224649 2 ^1Ag -108.7404501944 3 ^1Ag -108.6828514878 1 ^3Ag -108.8122005255 2 ^3Ag -108.6321433691 3 ^3Ag -108.6302632918 1 ^1B3u -108.8015123123 2 ^1B3u -108.7035412490 3 ^1B3u -108.6761797945 1 ^3B3u -108.8359458093 2 ^3B3u -108.7880210902 3 ^3B3u -108.7338026569 1 ^1B2u -108.8015123122 2 ^1B2u -108.7035412341 3 ^1B2u -108.6761801393 1 ^3B2u -108.8359458095 2 ^3B2u -108.7880210893 3 ^3B2u -108.7338026729 1 ^1B1g -108.7404501927 2 ^1B1g -108.6828545233 3 ^1B1g -108.6659952328 1 ^3B1g -108.8121992384 2 ^3B1g -108.7604611633 3 ^3B1g -108.6942987774 1 ^1B1u -108.9534976812 2 ^1B1u -108.8019985976 3 ^1B1u -108.5250855069 1 ^3B1u -109.0685847313 2 ^3B1u -109.0151502793 3 ^3B1u -108.6644158388 1 ^1B2g -108.9608079107 2 ^1B2g -108.6072608964 3 ^1B2g -108.5396152464 1 ^3B2g -109.0070957150 2 ^3B2g -108.6552895227 3 ^3B2g -108.5834092133 1 ^1B3g -108.9608079107 2 ^1B3g -108.6072608964 3 ^1B3g -108.5396152464 1 ^3B3g -109.0070957150 2 ^3B3g -108.6552895227 3 ^3B3g -108.5834092133 1 ^1Au -108.9712299347 2 ^1Au -108.9534976896 3 ^1Au -108.3817132172 1 ^3Au -109.0151521556 2 ^3Au -108.9846076700 3 ^3Au -108.5390080813 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1495.105 314.795 Date and time (Linux) : Wed Oct 9 09:16:22 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 minutes 55 seconds Total wall time used in DALTON: 5 minutes 15 seconds Date and time (Linux) : Wed Oct 9 09:16:22 2019 Host name : nazare089.cluster