************************************************************************ *************** 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 09:16:50 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-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-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.50000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.960630 0.000000 1.000000 0.000000 IC 1.960630 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 257763.57 MHz ( 8.598067 cm-1) @ Nuclear repulsion energy : 49.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 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: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.09 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -16.348879 -1.433010 -0.191877 Huckel EHT eigenvalues for symmetry : 2 -0.789252 Huckel EHT eigenvalues for symmetry : 3 -0.789252 Huckel EHT eigenvalues for symmetry : 5 -15.543917 -0.747379 -0.012537 Huckel EHT eigenvalues for symmetry : 6 -0.228148 Huckel EHT eigenvalues for symmetry : 7 -0.228148 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:16:50 2019 Host name : nazare020.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 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -100.810073219 7.41D+00 -1.01D+02 2 1 1 0 2 0 1 0 Virial theorem: -V/T = 1.896810 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.200488064 3.51D+00 -3.39D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.817974 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -104.491667418 4.49D-01 -2.91D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.859376 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -104.501104390 7.58D-02 -9.44D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862540 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -104.501631069 1.50D-02 -5.27D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863045 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -104.501647845 1.72D-03 -1.68D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862986 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -104.501648086 3.32D-04 -2.40D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862985 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -104.501648092 2.88D-05 -6.28D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862981 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -104.501648092 2.38D-06 -9.79D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862981 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 10 -104.501648092 4.61D-07 -6.54D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -104.501648091955 4.61D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -16.07725483 -1.43640912 -0.59172665 0.42356682 0.53020444 1.08906499 1.58608572 1.94794367 3.52383045 4.02648852 4.95889215 5.16608910 6.02191673 7.83341276 11.65232346 17.75969770 2 B3u -1.12688748 0.40378234 1.62953786 2.05844722 3.87006333 4.36888974 5.16488228 7.73305023 3 B2u -1.12688748 0.40378234 1.62953786 2.05844722 3.87006333 4.36888974 5.16488228 7.73305023 4 B1g 1.08906499 4.02648852 5.16608910 5 B1u -15.54607712 -0.54565483 0.41641257 0.87470199 1.67615622 1.74701048 2.10041260 4.04040168 4.46393331 4.53229099 6.25342506 7.19461105 7.77406834 12.43714132 14.49105396 55.94553846 6 B2g 0.42140172 1.01358550 2.09478295 3.95975204 5.07934154 5.27850930 6.98124469 12.15909264 7 B3g 0.42140172 1.01358551 2.09478295 3.95975204 5.07934154 5.27850930 6.98124469 12.15909264 8 Au 1.67615622 4.46393331 7.77406834 E(LUMO) : 0.40378234 au (symmetry 2) - E(HOMO) : -0.54565483 au (symmetry 5) ------------------------------------------ gap : 0.94943717 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.163 0.032 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -104.501648091955 @ Nuclear repulsion: 49.000000000000 @ Electronic energy: -153.501648091955 @ Final gradient norm: 0.000000461309 Date and time (Linux) : Wed Oct 9 09:16:50 2019 Host name : nazare020.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 0.7132 -0.0557 0.0106 -0.1254 -0.0859 -0.0000 0.0056 2 N :s 0.0977 0.8978 -0.2285 -0.2627 -0.4727 -0.0000 -0.5432 3 N :s -0.0433 -0.0932 0.1619 0.4181 -0.4861 -0.0000 1.7437 4 N :s -0.0356 -0.2420 0.3413 -1.7560 0.8164 0.0000 -1.2680 5 N :pz -0.0930 -0.6319 1.2329 0.3747 0.2038 -0.0000 0.6315 6 N :pz 0.1099 0.5092 -0.6626 -0.2833 -0.2367 -0.0000 0.8750 7 N :pz 0.0276 0.2344 -0.2211 -0.3773 -2.6875 -0.0000 1.9939 8 N :dxx -0.0075 -0.0018 0.0157 0.0633 -0.0297 -0.0055 0.1363 9 N :dyy -0.0075 -0.0018 0.0157 0.0633 -0.0297 0.0055 0.1363 10 N :dzz 0.0092 0.0084 -0.0247 0.0593 -0.0111 0.0000 -0.0340 11 N :dxx -0.0036 -0.0065 0.0077 0.3157 -0.2815 -0.2612 0.8605 12 N :dyy -0.0036 -0.0065 0.0077 0.3157 -0.2815 0.2612 0.8605 13 N :dzz -0.0123 -0.0849 0.0784 0.5334 0.0663 0.0000 -0.5602 14 N :fxxz -0.0045 -0.0218 0.0259 -0.0047 -0.0075 0.0015 -0.0044 15 N :fyyz -0.0045 -0.0218 0.0259 -0.0047 -0.0075 -0.0015 -0.0044 16 N :fzzz -0.0086 -0.0181 0.0329 -0.0123 -0.0352 -0.0000 0.0970 Orbital 8 9 10 11 12 13 1 N :s -0.6068 0.1823 -0.0000 0.1264 0.0000 1.6465 2 N :s -2.5643 1.1946 -0.0000 0.4352 0.0000 5.1715 3 N :s 0.2053 3.1170 -0.0000 1.7196 -0.0000 -3.4990 4 N :s -0.3331 -1.1630 0.0000 -0.2572 0.0000 -0.5816 5 N :pz -1.5535 -1.3896 -0.0000 0.8567 -0.0000 1.8003 6 N :pz 1.2668 6.4685 0.0000 0.4954 -0.0000 -7.6362 7 N :pz -0.3212 2.1176 -0.0000 0.4123 -0.0000 -0.6819 8 N :dxx 0.0680 0.1680 0.2707 -0.1044 -0.2855 -0.4671 9 N :dyy 0.0680 0.1680 -0.2707 -0.1044 0.2855 -0.4671 10 N :dzz 0.1576 -0.0694 0.0000 -0.1716 0.0000 -0.3506 11 N :dxx 0.3967 0.7316 -0.1634 0.2013 0.0720 -0.9257 12 N :dyy 0.3967 0.7316 0.1634 0.2013 -0.0720 -0.9257 13 N :dzz 1.0051 -1.9144 0.0000 -0.6626 0.0000 0.2305 14 N :fxxz -0.1279 -0.0883 -0.1372 -0.2147 -0.3712 0.6985 15 N :fyyz -0.1279 -0.0883 0.1372 -0.2147 0.3712 0.6985 16 N :fzzz -0.1711 0.1032 -0.0000 0.3865 -0.0000 0.5413 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.9091 -0.1305 -0.4979 -2.0521 -0.0000 0.3335 -0.4599 2 N :px -0.2277 -0.7195 1.7346 3.4165 0.0000 1.4833 3.5016 3 N :px -0.2511 0.7743 -0.2268 0.2132 -0.0000 -0.3601 -0.2062 4 N :dxz -0.0505 0.0199 0.0324 0.1153 -0.0000 -0.4452 0.2458 5 N :dxz -0.0165 -0.0538 1.2350 -0.4826 0.0000 0.9675 -0.4682 6 N :fxxx 0.0010 0.0550 -0.0651 -0.2539 -0.1149 -0.1106 -0.5870 7 N :fxyy 0.0010 0.0550 -0.0651 -0.2539 0.3446 -0.1106 -0.5870 8 N :fxzz 0.0040 0.0856 -0.2366 -0.3602 -0.0000 -0.6819 -0.3879 Orbital 8 1 N :px -3.4394 2 N :px 2.4999 3 N :px 1.0884 4 N :dxz -0.6743 5 N :dxz -0.8627 6 N :fxxx -0.3137 7 N :fxyy -0.3137 8 N :fxzz 0.7819 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.9091 -0.1305 -0.4979 -2.0521 0.0000 0.3335 -0.4599 2 N :py -0.2277 -0.7195 1.7346 3.4165 -0.0000 1.4833 3.5016 3 N :py -0.2511 0.7743 -0.2268 0.2132 0.0000 -0.3601 -0.2062 4 N :dyz -0.0505 0.0199 0.0324 0.1153 0.0000 -0.4452 0.2458 5 N :dyz -0.0165 -0.0538 1.2350 -0.4826 -0.0000 0.9675 -0.4682 6 N :fxxy 0.0010 0.0550 -0.0651 -0.2539 0.3446 -0.1106 -0.5870 7 N :fyyy 0.0010 0.0550 -0.0651 -0.2539 -0.1149 -0.1106 -0.5870 8 N :fyzz 0.0040 0.0856 -0.2366 -0.3602 0.0000 -0.6819 -0.3879 Orbital 8 1 N :py -3.4394 2 N :py 2.4999 3 N :py 1.0884 4 N :dyz -0.6743 5 N :dyz -0.8627 6 N :fxxy -0.3137 7 N :fyyy -0.3137 8 N :fyzz 0.7819 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0110 -0.5414 0.5709 2 N :dxy 0.5223 0.3268 -0.1440 3 N :fxyz -0.0030 0.2744 0.7425 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 0.0016 0.0088 -0.0995 0.0000 0.0697 0.1964 2 N :s -0.0317 0.5534 0.2824 -0.1320 -0.0000 0.5736 1.2237 3 N :s 0.0212 -0.0050 -0.2718 1.8303 0.0000 0.1703 -4.4317 4 N :s 0.0206 -0.6961 49.8169 -91.7869 -0.0000 -27.2433 73.5074 5 N :pz -0.0394 0.4083 0.1513 0.2609 -0.0000 0.2447 0.3455 6 N :pz 0.0423 -0.0403 0.0920 0.2221 -0.0000 -1.5225 2.9966 7 N :pz 0.0112 0.1803 -10.8637 17.4287 0.0000 5.5779 -13.3475 8 N :dxx 0.0000 0.0010 0.0049 0.0721 -0.0547 -0.0506 -0.0971 9 N :dyy 0.0000 0.0010 0.0049 0.0721 0.0547 -0.0506 -0.0971 10 N :dzz 0.0028 0.0037 -0.0400 0.2007 0.0000 0.0572 -0.5079 11 N :dxx -0.0012 0.0181 -0.3923 1.6894 -0.9368 0.6725 -3.4155 12 N :dyy -0.0012 0.0181 -0.3923 1.6894 0.9368 0.6725 -3.4155 13 N :dzz -0.0014 0.0113 -0.1566 1.4131 0.0000 -0.4866 -2.7106 14 N :fxxz -0.0029 0.0044 -0.0466 0.1873 0.1359 0.1365 -0.5658 15 N :fyyz -0.0029 0.0044 -0.0466 0.1873 -0.1359 0.1365 -0.5658 16 N :fzzz -0.0028 0.0030 -0.0580 0.1184 0.0000 0.1993 -0.3908 Orbital 8 9 10 11 12 1 N :s -0.0307 0.0000 0.1330 0.3588 -0.0317 2 N :s -0.0203 -0.0000 -0.1949 0.8333 -0.2609 3 N :s 7.6799 -0.0000 -7.4468 5.9597 -7.2500 4 N :s -49.4731 0.0000 19.9739 4.4293 35.1261 5 N :pz 1.3200 -0.0000 -0.3526 -0.1317 1.2581 6 N :pz -11.6758 0.0000 6.9520 -9.2809 13.0954 7 N :pz 8.3660 -0.0000 -2.8291 -1.1054 -6.5694 8 N :dxx -0.2075 0.0500 -0.1886 -0.7031 0.0042 9 N :dyy -0.2075 -0.0500 -0.1886 -0.7031 0.0042 10 N :dzz 1.2089 -0.0000 -0.6870 0.7688 -0.9396 11 N :dxx 3.7497 0.7646 -2.2428 0.9663 -3.3949 12 N :dyy 3.7497 -0.7646 -2.2428 0.9663 -3.3949 13 N :dzz 3.1707 -0.0000 -3.0989 1.9691 -3.1882 14 N :fxxz 1.4236 -0.5835 -1.0135 2.0716 -1.8873 15 N :fyyz 1.4236 0.5835 -1.0135 2.0716 -1.8873 16 N :fzzz 1.2166 -0.0000 -0.3304 0.7416 -1.7759 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.2319 -0.5843 -0.6048 -2.5289 0.0000 0.5959 0.3614 2 N :px 1.3053 2.9758 -11.5112 18.6770 -0.0000 4.4345 -22.8177 3 N :px 2.8048 2.9635 -2.3609 2.0374 -0.0000 0.8331 -0.6438 4 N :dxz -0.0293 -0.1474 0.4272 -1.2351 0.0000 0.1211 2.0181 5 N :dxz -0.6324 -1.7515 4.6902 -5.1009 0.0000 -1.9196 5.2031 6 N :fxxx -0.0149 -0.0397 0.2112 -0.5375 -0.2224 -0.1753 1.3606 7 N :fxyy -0.0149 -0.0397 0.2112 -0.5375 0.6673 -0.1753 1.3606 8 N :fxzz 0.0220 0.0594 -0.0573 -0.0092 0.0000 0.5413 0.5013 Orbital 8 1 N :px 7.4786 2 N :px -15.3692 3 N :px -2.0727 4 N :dxz -1.3261 5 N :dxz 1.7682 6 N :fxxx 1.0634 7 N :fxyy 1.0634 8 N :fxzz 1.2605 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.2319 -0.5843 -0.6048 -2.5289 0.0000 0.5959 0.3614 2 N :py 1.3053 2.9758 -11.5112 18.6770 0.0000 4.4345 -22.8177 3 N :py 2.8048 2.9635 -2.3609 2.0374 0.0000 0.8331 -0.6438 4 N :dyz -0.0293 -0.1474 0.4272 -1.2351 -0.0000 0.1211 2.0181 5 N :dyz -0.6324 -1.7515 4.6902 -5.1009 -0.0000 -1.9196 5.2031 6 N :fxxy -0.0149 -0.0397 0.2112 -0.5375 0.6673 -0.1753 1.3606 7 N :fyyy -0.0149 -0.0397 0.2112 -0.5375 -0.2224 -0.1753 1.3606 8 N :fyzz 0.0220 0.0594 -0.0573 -0.0092 0.0000 0.5413 0.5013 Orbital 8 1 N :py 7.4786 2 N :py -15.3692 3 N :py -2.0727 4 N :dyz -1.3261 5 N :dyz 1.7682 6 N :fxxy 1.0634 7 N :fyyy 1.0634 8 N :fyzz 1.2605 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.1093 -0.1000 1.8595 2 N :dxy 1.8736 -1.5292 0.9138 3 N :fxyz -0.2718 1.1670 -1.5080 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:16:50 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -16.0773 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5461 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 : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -104.7939585002432921 Iter. 1: Coupled cluster CC2 energy : -104.7939473159995885 Iter. 2: Coupled cluster CC2 energy : -104.7949368435727138 Iter. 3: Coupled cluster CC2 energy : -104.7950393292996694 Iter. 4: Coupled cluster CC2 energy : -104.7950171623828055 Iter. 5: Coupled cluster CC2 energy : -104.7950173952866066 Iter. 6: Coupled cluster CC2 energy : -104.7950184188864426 Iter. 7: Coupled cluster CC2 energy : -104.7950183831154334 Iter. 8: Coupled cluster CC2 energy : -104.7950183580963852 Iter. 9: Coupled cluster CC2 energy : -104.7950183587769573 CC2 energy converged to within 0.10D-07 is -104.795018358777 Final 2-norm of the CC vector function: 2.68300964D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.5016480920 Total MP2 energy: -104.7939585002 Total CC2 energy: -104.7950183588 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6416062495 17.4589941661 2 0.6776371071 18.4394436762 3 0.7634409039 20.7742837585 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.153412109298401 @@ 1 2 -104.117381251677386 @@ 1 3 -104.031577454844026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4886 % Double Excitation Contribution : 3.5114 % ||T1||/||T2|| : 5.2420 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 | 14 | | 0.927533 | | 5 5 | 1 1 | 41 | | -0.241522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.070019 | | 2 1 2 1 | 1 1 1 2 | 27 14 | 365 | -0.038253 | | 3 1 3 1 | 1 1 1 2 | 34 14 | 575 | -0.038253 | | 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.038009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2107 % Double Excitation Contribution : 2.7893 % ||T1||/||T2|| : 5.9035 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 | 14 | | 0.270242 | | 5 5 | 1 1 | 41 | | 0.935020 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.076960 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.038073 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.061625 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.045361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.033402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7564 % Double Excitation Contribution : 4.2436 % ||T1||/||T2|| : 4.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.946910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.094139 | | 1 1 1 1 | 2 2 2 2 | 15 15 | 120 | 0.044568 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.061976 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.046199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041200 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5561653304 15.1340284910 2 0.6449774363 17.5507288271 3 0.7418633499 20.1871286468 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.238853028330752 @@ 1 2 -104.150040922432424 @@ 1 3 -104.053155008827062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4032 % Double Excitation Contribution (+/-): 0.2071 % / 0.3897 % ||T1||/||T2|| : 12.9058 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 | 14 | | 0.796665 | | 5 5 | 1 1 | 41 | | 0.559175 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.018070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8655 % Double Excitation Contribution (+/-): 0.3190 % / 0.8155 % ||T1||/||T2|| : 9.3352 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 | 14 | | -0.571958 | | 1 1 | 2 2 | 15 | | 0.329106 | | 5 5 | 1 1 | 41 | | 0.737955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.022828 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.037628 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.022401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7266 % Double Excitation Contribution (+/-): 0.3478 % / 0.9256 % ||T1||/||T2|| : 8.8051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.919972 | | 5 5 | 1 1 | 41 | | -0.344476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.033557 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.037049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022569 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6020675141 16.3830904470 2 0.6493826959 17.6706020370 3 1.1266361896 30.6573302211 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.192950844657332 @@ 2 2 -104.145635662891806 @@ 2 3 -103.668382169140003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1623 % Double Excitation Contribution : 3.8377 % ||T1||/||T2|| : 5.0057 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 | 8 | | 0.970965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.093465 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.053819 | | 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.043244 | | 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.044707 | | 6 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.039337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196125 Printed all double excitations greater than 0.039180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2831 % Double Excitation Contribution : 2.7169 % ||T1||/||T2|| : 5.9839 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 | 31 | | 0.976116 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.049972 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.044881 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053620 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.033596 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.036602 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.035883 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.044765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5097 % Double Excitation Contribution : 3.4903 % ||T1||/||T2|| : 5.2584 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 | 15 | | 0.893508 | | 6 5 | 2 1 | 32 | | 0.388879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.057276 | | 2 1 1 1 | 4 8 2 2 | 11 21 | 771 | 0.040847 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.053384 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.043368 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.049860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196479 Printed all double excitations greater than 0.037365 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5594806915 15.2242440544 2 0.6080344951 16.5454602595 3 1.0673736304 29.0447139518 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.235537667279061 @@ 2 2 -104.186983863663173 @@ 2 3 -103.727644728400421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3227 % Double Excitation Contribution (+/-): 0.1648 % / 0.5126 % ||T1||/||T2|| : 12.1094 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 | 8 | | 0.631405 | | 6 5 | 1 1 | 31 | | 0.750285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.019567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9355 % Double Excitation Contribution (+/-): 0.2894 % / 0.7752 % ||T1||/||T2|| : 9.6405 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 | 8 | | 0.754316 | | 6 5 | 1 1 | 31 | | -0.621139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024553 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.021702 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.024830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2037 % Double Excitation Contribution (+/-): 0.2129 % / 0.5834 % ||T1||/||T2|| : 11.1614 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 | 15 | | -0.293411 | | 6 5 | 1 1 | 31 | | 0.209935 | | 6 5 | 2 1 | 32 | | 0.916089 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.028577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017847 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6020675141 16.3830904479 2 0.6493826960 17.6706020389 3 1.1266361893 30.6573302131 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.192950844627632 @@ 3 2 -104.145635662822556 @@ 3 3 -103.668382169431041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1623 % Double Excitation Contribution : 3.8377 % ||T1||/||T2|| : 5.0057 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 | 8 | | 0.970965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.093465 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.053819 | | 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.043244 | | 1 1 3 1 | 8 11 1 1 | 25 11 | 405 | -0.039337 | | 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.044707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196125 Printed all double excitations greater than 0.039180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2831 % Double Excitation Contribution : 2.7169 % ||T1||/||T2|| : 5.9839 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 | 31 | | 0.976116 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.049972 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.044881 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053620 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.035883 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.033596 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.036602 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.044765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5097 % Double Excitation Contribution : 3.4903 % ||T1||/||T2|| : 5.2584 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 | 18 | | 0.893508 | | 7 5 | 2 1 | 32 | | 0.388879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.053384 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.049860 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.057276 | | 1 1 3 1 | 4 12 1 2 | 21 25 | 933 | 0.040847 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.043368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196479 Printed all double excitations greater than 0.037365 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5594806916 15.2242440564 2 0.6080344952 16.5454602610 3 1.0673736305 29.0447139548 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.235537667207268 @@ 3 2 -104.186983863604510 @@ 3 3 -103.727644728288212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3227 % Double Excitation Contribution (+/-): 0.1648 % / 0.5126 % ||T1||/||T2|| : 12.1094 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 | 8 | | 0.631405 | | 7 5 | 1 1 | 31 | | 0.750285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.019567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9355 % Double Excitation Contribution (+/-): 0.2894 % / 0.7752 % ||T1||/||T2|| : 9.6405 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 | 8 | | 0.754316 | | 7 5 | 1 1 | 31 | | -0.621139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024553 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.021702 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.024830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2037 % Double Excitation Contribution (+/-): 0.2129 % / 0.5834 % ||T1||/||T2|| : 11.1614 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 | 18 | | -0.293411 | | 7 5 | 1 1 | 31 | | 0.209935 | | 7 5 | 2 1 | 32 | | 0.916089 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.028577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017847 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1113813391 30.2422246232 2 1.1160100608 30.3681785458 3 1.1599155621 31.5629080123 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.683637019633622 @@ 4 2 -103.679008298007474 @@ 4 3 -103.635102796643622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4766 % Double Excitation Contribution : 3.5234 % ||T1||/||T2|| : 5.2327 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 | 14 | | 0.692600 | | 3 2 | 1 1 | 7 | | 0.692600 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043150 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.039470 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.047613 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.039306 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.047613 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.039306 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.039470 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5665 % Double Excitation Contribution : 3.4335 % ||T1||/||T2|| : 5.3032 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 | 14 | | -0.693223 | | 3 2 | 1 1 | 7 | | 0.693223 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037441 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037441 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.047705 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.039438 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.047705 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.039438 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.037441 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.037441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196536 Printed all double excitations greater than 0.037060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0793 % Double Excitation Contribution : 2.9207 % ||T1||/||T2|| : 5.7653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.979072 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.055246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.034180 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0986850424 29.8967408153 2 1.1171421412 30.3989840221 3 1.1550963630 31.4317709330 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.696333316347562 @@ 4 2 -103.677876217548672 @@ 4 3 -103.639921995781975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8433 % Double Excitation Contribution (+/-): 0.3745 % / 0.7821 % ||T1||/||T2|| : 9.2442 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 | 14 | | 0.691503 | | 3 2 | 1 1 | 7 | | 0.691503 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023265 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7315 % Double Excitation Contribution (+/-): 0.3940 % / 0.8745 % ||T1||/||T2|| : 8.8223 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 | 14 | | -0.700983 | | 3 2 | 1 1 | 7 | | 0.700983 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.024142 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.024142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1500 % Double Excitation Contribution (+/-): 0.2058 % / 0.6442 % ||T1||/||T2|| : 10.8005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.977951 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.024928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018439 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6287607925 17.1094515002 2 0.6521900025 17.7469927348 3 0.7604240055 20.6921897755 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.166257566301368 @@ 5 2 -104.142828356316954 @@ 5 3 -104.034594353298885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8503 % Double Excitation Contribution : 3.1497 % ||T1||/||T2|| : 5.5451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.833046 | | 5 1 | 1 2 | 15 | | 0.503971 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.061958 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.051453 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.052017 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.072788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8824 % Double Excitation Contribution : 4.1176 % ||T1||/||T2|| : 4.8255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.509722 | | 1 5 | 2 1 | 46 | | 0.253833 | | 5 1 | 1 2 | 15 | | 0.791809 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.056767 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.056448 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.080317 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.050796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9547 % Double Excitation Contribution : 3.0453 % ||T1||/||T2|| : 5.6425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.947675 | | 5 1 | 1 2 | 15 | | -0.243996 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.036505 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.036505 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.081158 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.044437 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.055278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.034901 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5588571331 15.2072761670 2 0.6484951701 17.6464512322 3 0.7450412209 20.2736029154 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.236161225685720 @@ 5 2 -104.146523188667018 @@ 5 3 -104.049977137830254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5068 % Double Excitation Contribution (+/-): 0.1307 % / 0.3624 % ||T1||/||T2|| : 14.2046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.795911 | | 5 1 | 1 2 | 15 | | 0.560724 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.003191 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006122 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.004497 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.004384 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003341 | | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004217 | | 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.005799 | | 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.005299 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.006042 | | 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.005191 | | 5 1 1 1 | 7 1 2 2 | 21 14 | (-) 762 | -0.003228 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (+) 800 | 0.004454 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 800 | -0.003548 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (+) 801 | 0.003411 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008066 | | 5 1 1 1 | 4 2 1 2 | 4 15 | (-) 802 | -0.003302 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006119 | | 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | -0.003247 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.006128 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003009 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005166 | | 6 1 2 1 | 1 1 1 1 | 29 1 | (-) 29 | -0.003351 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004217 | | 6 1 2 1 | 8 1 1 1 | 36 1 | (-) 36 | -0.003351 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.012672 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.009516 | | 6 1 2 1 | 4 1 1 2 | 32 14 | (-) 773 | -0.005147 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.010108 | | 7 1 3 1 | 5 1 1 1 | 41 1 | (-) 41 | 0.003490 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011145 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003442 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.006596 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004045 | | 7 1 3 1 | 5 6 1 2 | 41 19 | (-) 1067 | 0.002855 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011145 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.003442 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.006596 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.011099 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.005537 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.010753 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004291 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (+) 1567 | -0.003333 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006210 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004480 | | 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003318 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.003937 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.003817 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.006442 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006676 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.009634 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004132 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004385 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.003937 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.003817 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.006442 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (+) 1999 | -0.003333 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006210 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006676 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.009634 | | 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003318 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004132 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004385 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004480 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.007682 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.003684 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.007682 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.003684 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.006553 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.011278 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.007568 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.003373 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.002946 | | 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.002937 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005270 | | 7 5 3 5 | 5 2 1 1 | 41 42 | (-) 2378 | 0.003271 | | 7 5 3 5 | 7 2 1 1 | 43 42 | (-) 2380 | 0.003128 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004430 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.006560 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005901 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005774 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004035 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (+) 2660 | 0.003109 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | 0.003221 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.006052 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.005913 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006263 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.004508 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.002835 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003004 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003747 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004189 | | 6 1 1 2 | 1 2 2 1 | 9 16 | (+) 3687 | -0.003094 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010891 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.003886 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.005633 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003463 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.003988 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.006041 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005115 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.004886 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.007204 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.002839 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.003520 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.003510 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.003988 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.002835 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003747 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003004 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004189 | | 7 1 1 3 | 3 2 1 1 | 3 19 | (+) 5321 | -0.003094 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010891 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003886 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.005633 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003463 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.006041 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005115 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.004886 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.003988 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.007204 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | 0.002839 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.003520 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.003510 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.003988 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.003510 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.003510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.002809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7932 % Double Excitation Contribution (+/-): 0.3184 % / 0.8884 % ||T1||/||T2|| : 9.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.586548 | | 1 5 | 2 1 | 46 | | 0.318856 | | 5 1 | 1 2 | 15 | | 0.731053 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.037314 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0329 % Double Excitation Contribution (+/-): 0.2423 % / 0.7249 % ||T1||/||T2|| : 10.1192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.929228 | | 5 1 | 1 2 | 15 | | -0.331081 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.031738 | | 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.019822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019669 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5884474387 16.0124693424 2 0.6238995612 16.9771706689 3 1.0939374419 29.7675520321 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.206570920055483 @@ 6 2 -104.171118797554513 @@ 6 3 -103.701080916918485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9075 % Double Excitation Contribution : 3.0925 % ||T1||/||T2|| : 5.5979 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 | 34 | | 0.775110 | | 6 1 | 1 2 | 9 | | 0.597944 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.045059 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.045392 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.048799 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.035444 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.049216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7859 % Double Excitation Contribution : 3.2141 % ||T1||/||T2|| : 5.4875 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 | 34 | | -0.609018 | | 6 1 | 1 2 | 9 | | 0.752114 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.061561 | | 5 1 2 1 | 3 12 1 1 | 19 12 | 2625 | -0.037107 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.038399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6535 % Double Excitation Contribution : 3.3465 % ||T1||/||T2|| : 5.3742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 2 | 10 | | 0.946172 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.066816 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036587 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5632278153 15.3262084787 2 0.6138974107 16.7049983076 3 1.0615502856 28.8862526799 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.231790543518414 @@ 6 2 -104.181120948094872 @@ 6 3 -103.733468073167472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2276 % Double Excitation Contribution (+/-): 0.1945 % / 0.5780 % ||T1||/||T2|| : 11.3340 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 | 34 | | 0.596408 | | 6 1 | 1 2 | 9 | | 0.774668 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025541 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.017843 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.018755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0573 % Double Excitation Contribution (+/-): 0.2394 % / 0.7033 % ||T1||/||T2|| : 10.2510 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 | 34 | | 0.792443 | | 6 1 | 1 2 | 9 | | -0.574781 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | 0.019513 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.025416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9055 % Double Excitation Contribution (+/-): 0.2787 % / 0.8158 % ||T1||/||T2|| : 9.5060 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 | 9 | | 0.224367 | | 6 1 | 2 2 | 10 | | 0.954116 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.023294 | | 5 1 2 1 | 4 13 1 1 | 20 13 | (-) 2666 | -0.024087 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.026712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020924 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5884474388 16.0124693451 2 0.6238995612 16.9771706681 3 1.0939374421 29.7675520375 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.206570919955567 @@ 7 2 -104.171118797581727 @@ 7 3 -103.701080916717672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9075 % Double Excitation Contribution : 3.0925 % ||T1||/||T2|| : 5.5979 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 | 34 | | 0.775110 | | 7 1 | 1 2 | 9 | | 0.597944 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.045059 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.045392 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.048799 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.035444 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.049216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7859 % Double Excitation Contribution : 3.2141 % ||T1||/||T2|| : 5.4875 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 | 34 | | -0.609018 | | 7 1 | 1 2 | 9 | | 0.752114 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.061561 | | 5 1 3 1 | 7 12 1 1 | 26 12 | 3552 | -0.037107 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.038399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6535 % Double Excitation Contribution : 3.3465 % ||T1||/||T2|| : 5.3742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 2 | 10 | | 0.946172 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.066816 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036587 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5632278154 15.3262084814 2 0.6138974107 16.7049983091 3 1.0615502858 28.8862526858 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.231790543421951 @@ 7 2 -104.181120948038767 @@ 7 3 -103.733468072951084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2276 % Double Excitation Contribution (+/-): 0.1945 % / 0.5780 % ||T1||/||T2|| : 11.3340 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 | 34 | | 0.596408 | | 7 1 | 1 2 | 9 | | 0.774668 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025541 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.017843 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.018755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0573 % Double Excitation Contribution (+/-): 0.2394 % / 0.7033 % ||T1||/||T2|| : 10.2510 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 | 34 | | 0.792443 | | 7 1 | 1 2 | 9 | | -0.574781 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | 0.019513 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.025416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9055 % Double Excitation Contribution (+/-): 0.2787 % / 0.8158 % ||T1||/||T2|| : 9.5060 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 | 9 | | 0.224367 | | 7 1 | 2 2 | 10 | | 0.954116 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.023294 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.026712 | | 5 1 3 1 | 1 13 1 1 | 20 13 | (-) 3586 | -0.024087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020924 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1207389249 30.4968574842 2 1.1221205341 30.5344529822 3 1.1774981011 32.0413532363 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.674279433887719 @@ 8 2 -103.672897824718433 @@ 8 3 -103.617520257648536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5102 % Double Excitation Contribution : 3.4898 % ||T1||/||T2|| : 5.2588 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 | 15 | | 0.678965 | | 7 2 | 1 1 | 7 | | 0.678965 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.038556 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.043013 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.038031 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.043013 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.038556 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.038031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.196479 Printed all double excitations greater than 0.037362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7242 % Double Excitation Contribution : 3.2758 % ||T1||/||T2|| : 5.4338 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 | 15 | | -0.678444 | | 7 2 | 1 1 | 7 | | 0.678445 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.038409 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.042753 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.037749 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.042753 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.038409 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.037749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196697 Printed all double excitations greater than 0.036198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8463 % Double Excitation Contribution : 2.1537 % ||T1||/||T2|| : 6.7403 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 | 23 | | 0.986392 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.032677 | | 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.032677 | | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.037081 | | 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.032670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029351 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0976352444 29.8681743568 2 1.1228964592 30.5555669780 3 1.1634670663 31.6595493577 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.697383114411778 @@ 8 2 -103.672121899625182 @@ 8 3 -103.631551292442609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0005 % Double Excitation Contribution (+/-): 0.3204 % / 0.6792 % ||T1||/||T2|| : 9.9522 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 | 23 | | 0.332341 | | 6 3 | 1 1 | 15 | | 0.637293 | | 7 2 | 1 1 | 7 | | 0.637292 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.004846 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.005606 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011712 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.008183 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.004846 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.005606 | | 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.005024 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.005324 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004947 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008039 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005745 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006854 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005722 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004780 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006135 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004780 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009213 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.014155 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006157 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.004302 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.006945 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.005066 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.005324 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004947 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006854 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005722 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008039 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005745 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006135 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009213 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.014155 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006157 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.006945 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | -0.005066 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.004302 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005736 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.006159 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004854 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.006426 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.006459 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017046 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007374 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007959 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016920 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.019307 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.012765 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015215 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015043 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006303 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.008013 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007903 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009218 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.009141 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009639 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (+) 4694 | -0.004289 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004979 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017187 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.010252 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007393 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006515 | | 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.004195 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006515 | | 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.004195 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005736 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.006159 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004854 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.006426 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.006459 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011712 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015043 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006303 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.008183 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.008013 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016920 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.019307 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.012765 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015215 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017046 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007374 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007959 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017187 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007903 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009218 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.009141 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009639 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (+) 5126 | -0.004289 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004979 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.010252 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007393 | | 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.005116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.003999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7406 % Double Excitation Contribution (+/-): 0.4009 % / 0.8585 % ||T1||/||T2|| : 8.8545 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 | 15 | | -0.685468 | | 7 2 | 1 1 | 7 | | 0.685468 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | 0.005234 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | -0.005234 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.012993 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.009429 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005916 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | 0.005453 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | 0.007615 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | -0.006251 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.011474 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | -0.005085 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006413 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007615 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.006251 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.007415 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.005252 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | -0.012566 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.011633 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | 0.007415 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.010593 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.015407 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006690 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007339 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.005590 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.005916 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005453 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.011474 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005085 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.006413 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007615 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006251 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.007615 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006251 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.011633 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.010593 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | 0.005252 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.015407 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.006690 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007339 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.005590 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.006353 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.006774 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005234 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.007081 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.007090 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018791 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.008062 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.008723 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.018796 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.021607 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014083 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.016853 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.017259 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.007492 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.008803 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.008599 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.010063 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.010047 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010623 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (+) 4694 | -0.004643 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.005418 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.019078 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.011536 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007842 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007333 | | 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.004674 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.007333 | | 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | 0.004674 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.006353 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | -0.006774 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005234 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.007081 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.007090 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.012993 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.017259 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | -0.007492 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | 0.009429 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | -0.008803 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.018796 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.021607 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.014083 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.016853 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.018791 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | -0.008062 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | -0.008723 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.019078 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.008599 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.010063 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.010047 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.010623 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (+) 5126 | 0.004643 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.005418 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.011536 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.004489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3475 % Double Excitation Contribution (+/-): 0.1535 % / 0.4990 % ||T1||/||T2|| : 12.3392 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 | 23 | | 0.938004 | | 6 3 | 1 1 | 15 | | -0.231275 | | 7 2 | 1 1 | 7 | | -0.231275 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.004413 | | 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.009666 | | 5 3 1 2 | 7 1 1 1 | 7 7 | (-) 349 | 0.009769 | | 5 3 1 2 | 5 2 2 1 | 19 8 | (-) 418 | 0.006336 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | 0.004172 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | 0.005344 | | 5 3 1 2 | 7 6 2 1 | 21 12 | (+) 648 | 0.007238 | | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.010440 | | 5 3 1 2 | 4 7 1 1 | 4 13 | (+) 688 | 0.005054 | | 5 3 1 2 | 4 7 1 1 | 4 13 | (-) 688 | 0.005853 | | 5 3 1 2 | 7 7 1 1 | 7 13 | (-) 691 | -0.003773 | | 5 3 1 2 | 10 7 1 1 | 10 13 | (+) 694 | -0.006108 | | 5 3 1 2 | 10 7 1 1 | 10 13 | (-) 694 | -0.006725 | | 6 3 2 2 | 5 7 1 1 | 33 13 | (-) 717 | -0.003367 | | 7 3 3 2 | 3 2 1 1 | 39 8 | (+) 438 | 0.004261 | | 7 3 3 2 | 6 2 1 1 | 42 8 | (-) 441 | 0.006552 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.003799 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004571 | | 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.003966 | | 7 3 3 2 | 5 6 1 1 | 41 12 | (-) 668 | -0.007047 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.011095 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.015179 | | 1 3 5 2 | 6 1 1 1 | 50 7 | (+) 392 | -0.004406 | | 1 3 5 2 | 9 1 1 1 | 53 7 | (-) 395 | -0.006096 | | 5 2 1 3 | 3 3 2 1 | 17 16 | (+) 872 | 0.005054 | | 5 2 1 3 | 3 3 2 1 | 17 16 | (-) 872 | 0.005853 | | 5 2 1 3 | 6 3 2 1 | 20 16 | (-) 875 | -0.003773 | | 5 2 1 3 | 9 3 2 1 | 23 16 | (+) 878 | -0.006108 | | 5 2 1 3 | 9 3 2 1 | 23 16 | (-) 878 | -0.006725 | | 5 2 1 3 | 13 6 1 1 | 13 19 | (-) 1039 | -0.003780 | | 5 2 1 3 | 2 7 1 1 | 2 20 | (-) 1085 | -0.008045 | | 5 2 1 3 | 5 7 2 1 | 19 20 | (-) 1102 | 0.003315 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004172 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.005344 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (+) 832 | 0.007238 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.010440 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.004531 | | 7 2 3 3 | 8 5 1 1 | 44 18 | (-) 1013 | 0.004040 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | -0.003799 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | -0.004571 | | 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.003966 | | 1 2 5 3 | 10 2 1 1 | 54 15 | (-) 852 | -0.007047 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.011095 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.015179 | | 1 2 5 3 | 2 3 1 1 | 46 16 | (-) 901 | -0.003367 | | 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.014999 | | 1 2 5 3 | 4 7 1 1 | 48 20 | (-) 1131 | 0.004662 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | 0.005466 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.004147 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.004688 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.004544 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | 0.004746 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | -0.005136 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004778 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | -0.003909 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.005987 | | 6 7 1 5 | 1 5 1 1 | 1 35 | (-) 2672 | 0.004128 | | 6 7 1 5 | 2 5 1 1 | 2 35 | (-) 2673 | -0.003578 | | 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.005730 | | 5 7 2 5 | 13 2 1 1 | 29 32 | (-) 2580 | 0.004727 | | 5 7 2 5 | 11 3 1 1 | 27 33 | (-) 2618 | 0.004038 | | 5 7 2 5 | 9 4 1 1 | 25 34 | (-) 2656 | 0.004799 | | 5 7 2 5 | 7 5 1 1 | 23 35 | (-) 2694 | 0.004564 | | 5 7 2 5 | 12 5 1 1 | 28 35 | (+) 2699 | -0.003662 | | 5 7 2 5 | 12 5 1 1 | 28 35 | (-) 2699 | 0.004564 | | 2 7 5 5 | 6 5 1 1 | 39 35 | (-) 2710 | 0.003417 | | 2 7 5 5 | 7 5 1 1 | 40 35 | (-) 2711 | -0.003876 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | 0.004746 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.004688 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | -0.005136 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.004544 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.005466 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.004147 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004778 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | -0.003909 | | 7 6 1 5 | 2 3 1 1 | 2 33 | (-) 4113 | 0.004727 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.005987 | | 7 6 1 5 | 1 5 1 1 | 1 35 | (-) 4192 | 0.004128 | | 7 6 1 5 | 2 5 1 1 | 2 35 | (-) 4193 | -0.003578 | | 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.005730 | | 5 6 3 5 | 6 5 1 1 | 25 35 | (+) 4216 | 0.003662 | | 5 6 3 5 | 6 5 1 1 | 25 35 | (-) 4216 | -0.004564 | | 3 6 5 5 | 7 3 1 1 | 40 33 | (-) 4151 | 0.004038 | | 3 6 5 5 | 5 4 1 1 | 38 34 | (-) 4189 | 0.004799 | | 3 6 5 5 | 3 5 1 1 | 36 35 | (-) 4227 | 0.004564 | | 3 6 5 5 | 6 5 1 1 | 39 35 | (-) 4230 | 0.003417 | | 3 6 5 5 | 7 5 1 1 | 40 35 | (-) 4231 | -0.003876 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.006588 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.006653 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.007770 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004890 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005935 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005861 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.003450 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.003489 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003728 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.006392 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004402 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.004531 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005861 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.006653 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.007770 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004890 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005935 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.006588 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.006392 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.003450 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.003489 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003728 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004402 | | 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.015256 | | 8 5 1 5 | 3 9 1 1 | 3 49 | (+) 5554 | 0.004703 | | 8 5 1 5 | 2 9 2 1 | 5 49 | (+) 5556 | 0.005131 | | 8 5 1 5 | 2 9 2 1 | 5 49 | (-) 5556 | 0.006293 | | 8 5 1 5 | 3 9 2 1 | 6 49 | (-) 5557 | 0.004276 | | 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.008462 | | 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.009141 | | 8 5 1 5 | 1 12 1 1 | 1 52 | (+) 5627 | -0.003347 | | 8 5 1 5 | 1 12 1 1 | 1 52 | (-) 5627 | 0.003483 | | 8 5 1 5 | 3 12 1 1 | 3 52 | (+) 5629 | -0.003489 | | 7 5 2 5 | 1 9 1 1 | 7 49 | (+) 5558 | -0.003458 | | 7 5 2 5 | 1 10 1 1 | 7 50 | (-) 5583 | 0.004808 | | 7 5 2 5 | 2 10 1 1 | 8 50 | (-) 5584 | -0.005209 | | 7 5 2 5 | 3 10 1 1 | 9 50 | (-) 5585 | -0.003685 | | 6 5 3 5 | 3 8 1 1 | 17 48 | (-) 5543 | 0.005384 | | 6 5 3 5 | 5 8 1 1 | 19 48 | (-) 5545 | -0.003670 | | 6 5 3 5 | 1 9 1 1 | 15 49 | (-) 5566 | 0.004464 | | 6 5 3 5 | 3 9 1 1 | 17 49 | (-) 5568 | 0.006150 | | 6 5 3 5 | 4 9 1 1 | 18 49 | (+) 5569 | 0.003662 | | 6 5 3 5 | 8 9 1 1 | 22 49 | (-) 5573 | 0.004464 | | 6 5 3 5 | 5 11 1 1 | 19 51 | (+) 5620 | -0.003347 | | 6 5 3 5 | 5 11 1 1 | 19 51 | (-) 5620 | 0.003483 | | 6 5 3 5 | 7 11 1 1 | 21 51 | (+) 5622 | -0.003489 | | 4 5 5 5 | 2 9 1 1 | 24 49 | (-) 5575 | 0.006150 | | 4 5 5 5 | 3 9 1 1 | 25 49 | (+) 5576 | 0.003662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.003231 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -104.7950183587769573 Iter. 1: Coupled cluster CCSD energy : -104.8035726475600029 Iter. 2: Coupled cluster CCSD energy : -104.8068576039025714 Iter. 3: Coupled cluster CCSD energy : -104.8068642490482176 Iter. 4: Coupled cluster CCSD energy : -104.8068532552761809 Iter. 5: Coupled cluster CCSD energy : -104.8068568894200183 Iter. 6: Coupled cluster CCSD energy : -104.8068568438304169 Iter. 7: Coupled cluster CCSD energy : -104.8068568922014805 Iter. 8: Coupled cluster CCSD energy : -104.8068569354100674 Iter. 9: Coupled cluster CCSD energy : -104.8068569304264628 CCSD energy converged to within 0.10D-07 is -104.806856930426 Final 2-norm of the CC vector function: 4.08165629D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.5016480920 Total RSTAR energy: -104.7950183588 Total CCSD energy: -104.8068569304 +--------------------------------------------+ ! 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: 6915 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 0.6427584581 17.4903473576 2 0.6761416596 18.3987504799 3 0.7653676229 20.8267124491 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.164098472324909 @@ 1 2 -104.130715270818641 @@ 1 3 -104.041489307507732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0143 % Double Excitation Contribution : 3.9857 % ||T1||/||T2|| : 4.9081 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 | 14 | | 0.929789 | | 5 5 | 1 1 | 41 | | -0.219871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.076445 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.041022 | | 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.043007 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.041427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.195974 Printed all double excitations greater than 0.039929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2939 % Double Excitation Contribution : 3.7061 % ||T1||/||T2|| : 5.0973 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 | 14 | | 0.246164 | | 5 5 | 1 1 | 41 | | 0.934054 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.090256 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.042450 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.070317 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.056842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196259 Printed all double excitations greater than 0.038502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2126 % Double Excitation Contribution : 4.7874 % ||T1||/||T2|| : 4.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.940807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.104975 | | 1 1 1 1 | 2 2 2 2 | 15 15 | 120 | 0.047923 | | 1 1 1 1 | 5 2 2 2 | 18 15 | 168 | -0.044102 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.063990 | | 5 1 5 1 | 2 2 1 2 | 42 15 | 876 | 0.046003 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.052026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.195154 Printed all double excitations greater than 0.043760 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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 0.5556972682 15.1212918690 2 0.6459179077 17.5763203550 3 0.7432284802 20.2242757309 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.251159662240582 @@ 1 2 -104.160939022708590 @@ 1 3 -104.063628450210473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3184 % Double Excitation Contribution (+/-): 0.2264 % / 0.4551 % ||T1||/||T2|| : 12.0716 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 | 14 | | 0.794263 | | 5 5 | 1 1 | 41 | | 0.560657 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.023486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7349 % Double Excitation Contribution (+/-): 0.2884 % / 0.9768 % ||T1||/||T2|| : 8.8343 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 | 14 | | -0.574970 | | 1 1 | 2 2 | 15 | | 0.343200 | | 5 5 | 1 1 | 41 | | 0.728327 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.027023 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.043058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6430 % Double Excitation Contribution (+/-): 0.2991 % / 1.0579 % ||T1||/||T2|| : 8.5260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.913627 | | 5 5 | 1 1 | 41 | | -0.357650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.034905 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.043357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023298 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.6007232527 16.3465112321 2 0.6483594834 17.6427590087 3 1.1235529568 30.5734311887 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.206133677760931 @@ 2 2 -104.158497447036282 @@ 2 3 -103.683303973589815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4742 % Double Excitation Contribution : 4.5258 % ||T1||/||T2|| : 4.5930 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 | 8 | | 0.964385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.102473 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.062217 | | 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.048869 | | 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.042650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195422 Printed all double excitations greater than 0.042548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4594 % Double Excitation Contribution : 3.5406 % ||T1||/||T2|| : 5.2196 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 | 31 | | 0.968816 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.059600 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.053089 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.062806 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.037677 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.040282 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.038200 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.052046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196428 Printed all double excitations greater than 0.037633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9590 % Double Excitation Contribution : 5.0410 % ||T1||/||T2|| : 4.3402 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 | 15 | | 0.839433 | | 6 5 | 2 1 | 32 | | 0.479225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.057371 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.046473 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.052831 | | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.076433 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052184 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.047813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194894 Printed all double excitations greater than 0.044904 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.5575764630 15.1724273623 2 0.6077253397 16.5370477123 3 1.0633876232 28.9362491789 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.249280467381979 @@ 2 2 -104.199131590743008 @@ 2 3 -103.743469307228935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1541 % Double Excitation Contribution (+/-): 0.1578 % / 0.6881 % ||T1||/||T2|| : 10.8270 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 | 8 | | 0.647788 | | 6 5 | 1 1 | 31 | | 0.735511 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024045 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.018924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8060 % Double Excitation Contribution (+/-): 0.2658 % / 0.9282 % ||T1||/||T2|| : 9.0967 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 | 8 | | 0.741120 | | 6 5 | 1 1 | 31 | | -0.634710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.027079 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.025568 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.030702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7400 % Double Excitation Contribution (+/-): 0.2609 % / 0.9990 % ||T1||/||T2|| : 8.8525 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 | 15 | | -0.264809 | | 6 5 | 1 1 | 31 | | 0.212412 | | 6 5 | 2 1 | 32 | | 0.921620 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.026482 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.049509 | | 2 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.033150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022450 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.6007232528 16.3465112346 2 0.6483594835 17.6427590106 3 1.1235529569 30.5734311908 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.206133677668987 @@ 3 2 -104.158497446966336 @@ 3 3 -103.683303973515166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4742 % Double Excitation Contribution : 4.5258 % ||T1||/||T2|| : 4.5930 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 | 8 | | 0.964385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.102473 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.062217 | | 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.048869 | | 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.042650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195422 Printed all double excitations greater than 0.042548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4594 % Double Excitation Contribution : 3.5406 % ||T1||/||T2|| : 5.2196 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 | 31 | | 0.968816 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.059600 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.053089 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.062806 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.038200 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.037677 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.040282 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.052046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196428 Printed all double excitations greater than 0.037633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9590 % Double Excitation Contribution : 5.0410 % ||T1||/||T2|| : 4.3402 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 | 18 | | 0.839433 | | 7 5 | 2 1 | 32 | | 0.479225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.046473 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.052831 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.057371 | | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.076433 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052184 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.047813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194894 Printed all double excitations greater than 0.044904 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.5575764631 15.1724273632 2 0.6077253398 16.5370477147 3 1.0633876232 28.9362491803 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.249280467351682 @@ 3 2 -104.199131590652286 @@ 3 3 -103.743469307180391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1541 % Double Excitation Contribution (+/-): 0.1578 % / 0.6881 % ||T1||/||T2|| : 10.8270 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 | 8 | | 0.647788 | | 7 5 | 1 1 | 31 | | 0.735511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024045 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.018924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8060 % Double Excitation Contribution (+/-): 0.2658 % / 0.9282 % ||T1||/||T2|| : 9.0967 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 | 8 | | 0.741120 | | 7 5 | 1 1 | 31 | | -0.634710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.027079 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.025568 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.030702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7400 % Double Excitation Contribution (+/-): 0.2609 % / 0.9990 % ||T1||/||T2|| : 8.8525 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 | 18 | | -0.264809 | | 7 5 | 1 1 | 31 | | 0.212412 | | 7 5 | 2 1 | 32 | | 0.921620 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.026482 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.049509 | | 3 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.033150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022450 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1092979172 30.1855318283 2 1.1128775640 30.2829389718 3 1.1498942068 31.2902130607 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.697559013223497 @@ 4 2 -103.693979366458947 @@ 4 3 -103.656962723675747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7415 % Double Excitation Contribution : 4.2585 % ||T1||/||T2|| : 4.7416 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 | 14 | | 0.689920 | | 3 2 | 1 1 | 7 | | 0.689920 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.048048 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.043796 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.048048 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.043796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6893 % Double Excitation Contribution : 4.3107 % ||T1||/||T2|| : 4.7115 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 | 14 | | -0.689883 | | 3 2 | 1 1 | 7 | | 0.689883 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.047914 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.043943 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.047914 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.043943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0615 % Double Excitation Contribution : 4.9385 % ||T1||/||T2|| : 4.3874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.969194 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.071200 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.063687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194999 Printed all double excitations greater than 0.044445 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0959198425 29.8214958970 2 1.1140638977 30.3152207547 3 1.1468535441 31.2074724220 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.710937087949773 @@ 4 2 -103.692793032729142 @@ 4 3 -103.660003386293397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6603 % Double Excitation Contribution (+/-): 0.3517 % / 0.9880 % ||T1||/||T2|| : 8.5815 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 | 14 | | 0.689679 | | 3 2 | 1 1 | 7 | | 0.689679 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.024278 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.024278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5346 % Double Excitation Contribution (+/-): 0.3595 % / 1.1059 % ||T1||/||T2|| : 8.2000 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 | 14 | | -0.700091 | | 3 2 | 1 1 | 7 | | 0.700091 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.024634 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.024634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7387 % Double Excitation Contribution (+/-): 0.2331 % / 1.0281 % ||T1||/||T2|| : 8.8479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.973983 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.032123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022461 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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 0.6259026218 17.0316767195 2 0.6539736461 17.7955281478 3 0.7603120781 20.6891440757 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.180954308637766 @@ 5 2 -104.152883284305773 @@ 5 3 -104.046544852362572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6135 % Double Excitation Contribution : 4.3865 % ||T1||/||T2|| : 4.6687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.827602 | | 5 1 | 1 2 | 15 | | 0.498879 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.070588 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.060621 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.069445 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.092354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2599 % Double Excitation Contribution : 4.7401 % ||T1||/||T2|| : 4.4829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.501082 | | 1 5 | 2 1 | 46 | | 0.277711 | | 5 1 | 1 2 | 15 | | 0.785320 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063021 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.061680 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.085079 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.049664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1196 % Double Excitation Contribution : 3.8804 % ||T1||/||T2|| : 4.9770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.934476 | | 5 1 | 1 2 | 15 | | -0.272926 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.097368 | | 5 5 1 5 | 7 4 2 1 | 21 44 | 2472 | 0.041895 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.049396 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.064228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039397 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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 0.5585125493 15.1978995655 2 0.6495974250 17.6764451145 3 0.7457535391 20.2929860790 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.248344381112545 @@ 5 2 -104.157259505389447 @@ 5 3 -104.061103391304670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4146 % Double Excitation Contribution (+/-): 0.1179 % / 0.4675 % ||T1||/||T2|| : 13.0321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.796946 | | 5 1 | 1 2 | 15 | | 0.558002 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004956 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.004108 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.004684 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003894 | | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003252 | | 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.005187 | | 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.004662 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.005982 | | 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.004950 | | 5 1 1 1 | 7 1 2 2 | 21 14 | (-) 762 | -0.003437 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (+) 800 | 0.004201 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 800 | -0.004012 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (+) 801 | 0.003234 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.009295 | | 5 1 1 1 | 4 2 1 2 | 4 15 | (-) 802 | -0.004012 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.005188 | | 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | -0.003087 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | -0.003492 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.006211 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005559 | | 6 1 2 1 | 1 1 1 1 | 29 1 | (-) 29 | -0.003305 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003252 | | 6 1 2 1 | 8 1 1 1 | 36 1 | (-) 36 | -0.003305 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.014914 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.009410 | | 6 1 2 1 | 4 1 1 2 | 32 14 | (-) 773 | -0.004714 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.011756 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010491 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003107 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.006334 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004486 | | 7 1 3 1 | 5 6 1 2 | 41 19 | (-) 1067 | 0.003221 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010491 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.003107 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.006334 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.012833 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.005414 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.012153 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.003726 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (+) 1567 | -0.003160 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007210 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004982 | | 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003860 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004495 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.003755 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.007217 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006467 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.010801 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.003882 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004731 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004495 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.003755 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.007217 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (+) 1999 | -0.003160 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007210 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006467 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.010801 | | 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003860 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.003882 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004731 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004982 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.008524 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.003708 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.008524 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.003708 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.008648 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013067 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.008661 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004115 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004632 | | 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003552 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005810 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.003856 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.007350 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006002 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005585 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004550 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | 0.003627 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009965 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003275 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006838 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006709 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.006662 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004142 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003821 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.005501 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.006611 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.009812 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.003450 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004916 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.003285 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003581 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004262 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.004465 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.008407 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007203 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006607 | | 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003428 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.007489 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003638 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.003381 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.003668 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.004465 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004142 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.005501 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003821 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.006611 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.009812 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003450 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004916 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.003285 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003581 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004262 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.008407 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007203 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006607 | | 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003428 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.004465 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.007489 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003638 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.003381 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.003668 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.004465 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.003668 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.003668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.003060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6908 % Double Excitation Contribution (+/-): 0.2633 % / 1.0459 % ||T1||/||T2|| : 8.6825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.580686 | | 1 5 | 2 1 | 46 | | 0.341406 | | 5 1 | 1 2 | 15 | | 0.724802 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.038807 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8798 % Double Excitation Contribution (+/-): 0.2090 % / 0.9112 % ||T1||/||T2|| : 9.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.919119 | | 5 1 | 1 2 | 15 | | -0.351904 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.040021 | | 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.023283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021168 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.5859289450 15.9439376409 2 0.6244866773 16.9931469100 3 1.0921466216 29.7188213330 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.220927985470837 @@ 6 2 -104.182370253126876 @@ 6 3 -103.714710308863488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9893 % Double Excitation Contribution : 4.0107 % ||T1||/||T2|| : 4.8922 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 | 34 | | 0.788928 | | 6 1 | 1 2 | 9 | | 0.572082 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.051904 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.059516 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.048400 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.040713 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.046272 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.061093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2192 % Double Excitation Contribution : 3.7808 % ||T1||/||T2|| : 5.0447 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 | 34 | | -0.582640 | | 6 1 | 1 2 | 9 | | 0.767497 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.072083 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.041177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5604 % Double Excitation Contribution : 4.4396 % ||T1||/||T2|| : 4.6394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 2 | 10 | | 0.939009 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.042438 | | 1 1 5 2 | 7 6 1 1 | 51 20 | 1134 | -0.042613 | | 1 4 5 3 | 7 3 1 1 | 51 30 | 1704 | 0.051833 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.093626 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.195510 Printed all double excitations greater than 0.042141 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.5620021275 15.2928558194 2 0.6130820758 16.6828119157 3 1.0583128502 28.7981575819 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.244854802883424 @@ 6 2 -104.193774854667609 @@ 6 3 -103.748544080197476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1019 % Double Excitation Contribution (+/-): 0.1625 % / 0.7356 % ||T1||/||T2|| : 10.5044 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 | 34 | | 0.614824 | | 6 1 | 1 2 | 9 | | 0.759370 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029495 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.020730 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.020310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8898 % Double Excitation Contribution (+/-): 0.2118 % / 0.8984 % ||T1||/||T2|| : 9.4377 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 | 34 | | 0.775904 | | 6 1 | 1 2 | 9 | | -0.592581 | +-----------------------------------------------------------------------------+ | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.022575 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.033559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5407 % Double Excitation Contribution (+/-): 0.2434 % / 1.2159 % ||T1||/||T2|| : 8.2173 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 | 9 | | 0.232164 | | 6 1 | 2 2 | 10 | | 0.950442 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.025042 | | 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.031457 | | 5 1 2 1 | 4 13 1 1 | 20 13 | (-) 2666 | -0.030101 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.044701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024161 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.5859289450 15.9439376422 2 0.6244866774 16.9931469116 3 1.0921466216 29.7188213348 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.220927985425163 @@ 7 2 -104.182370253069479 @@ 7 3 -103.714710308797663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9893 % Double Excitation Contribution : 4.0107 % ||T1||/||T2|| : 4.8922 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 | 34 | | 0.788928 | | 7 1 | 1 2 | 9 | | 0.572082 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.051904 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.059516 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.048400 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.040713 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.046272 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.061093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2192 % Double Excitation Contribution : 3.7808 % ||T1||/||T2|| : 5.0447 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 | 34 | | -0.582640 | | 7 1 | 1 2 | 9 | | 0.767497 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.072083 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.041177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5604 % Double Excitation Contribution : 4.4396 % ||T1||/||T2|| : 4.6394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 2 | 10 | | 0.939009 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.042438 | | 5 1 1 3 | 13 9 1 1 | 13 26 | 1438 | -0.042613 | | 1 1 5 3 | 7 13 1 1 | 51 30 | 1704 | 0.051833 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.093626 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.195510 Printed all double excitations greater than 0.042141 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.5620021276 15.2928558199 2 0.6130820758 16.6828119176 3 1.0583128503 28.7981575838 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.244854802864324 @@ 7 2 -104.193774854599312 @@ 7 3 -103.748544080128312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1019 % Double Excitation Contribution (+/-): 0.1625 % / 0.7356 % ||T1||/||T2|| : 10.5044 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 | 34 | | 0.614824 | | 7 1 | 1 2 | 9 | | 0.759370 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029495 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.020730 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.020310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8898 % Double Excitation Contribution (+/-): 0.2118 % / 0.8984 % ||T1||/||T2|| : 9.4377 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 | 34 | | 0.775904 | | 7 1 | 1 2 | 9 | | -0.592581 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.022575 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.033559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5407 % Double Excitation Contribution (+/-): 0.2434 % / 1.2159 % ||T1||/||T2|| : 8.2173 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 | 9 | | 0.232164 | | 7 1 | 2 2 | 10 | | 0.950442 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.025042 | | 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.031457 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.044701 | | 5 1 3 1 | 1 13 1 1 | 20 13 | (-) 3586 | -0.030101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024161 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1187291474 30.4421686572 2 1.1226439378 30.5486955235 3 1.1702281969 31.8435290786 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.688127783009691 @@ 8 2 -103.684212992589750 @@ 8 3 -103.636628733546218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3952 % Double Excitation Contribution : 4.6048 % ||T1||/||T2|| : 4.5515 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 | 15 | | 0.670805 | | 7 2 | 1 1 | 7 | | 0.670805 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.048165 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.048165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3436 % Double Excitation Contribution : 3.6564 % ||T1||/||T2|| : 5.1332 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 | 15 | | -0.675350 | | 7 2 | 1 1 | 7 | | 0.675350 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.040612 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.039496 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.040612 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.039496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6457 % Double Excitation Contribution : 4.3543 % ||T1||/||T2|| : 4.6867 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 | 23 | | 0.971813 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.047036 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.070784 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.070784 | | 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.047627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195597 Printed all double excitations greater than 0.041734 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0977302806 29.8707604256 2 1.1204358205 30.4886095937 3 1.1568566416 31.4796705517 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.709126649778568 @@ 8 2 -103.686421109944533 @@ 8 3 -103.650000288778600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9502 % Double Excitation Contribution (+/-): 0.2594 % / 0.7904 % ||T1||/||T2|| : 9.7086 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 | 23 | | 0.357316 | | 6 3 | 1 1 | 15 | | 0.628705 | | 7 2 | 1 1 | 7 | | 0.628705 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004384 | | 5 3 1 2 | 7 1 1 1 | 7 7 | (-) 349 | 0.004277 | | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.004680 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.004982 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.006965 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.004680 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008781 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006638 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.004982 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.006965 | | 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.006779 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004982 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005484 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.004517 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008400 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006574 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.004279 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008111 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004363 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006627 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006455 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004905 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007738 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004905 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.013066 | | 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004805 | | 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.004269 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.013079 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.005281 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005031 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007049 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.004403 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.006737 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005529 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004982 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005484 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.004517 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.004279 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008111 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004363 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006627 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006455 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008400 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006574 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007738 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.013066 | | 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004805 | | 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.004269 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.013079 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.005281 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007049 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | -0.004403 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005031 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.006737 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005529 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004378 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005922 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005054 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005498 | | 8 1 1 1 | 1 1 2 2 | 4 14 | (-) 4680 | 0.004158 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015016 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007177 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007198 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.014652 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.018575 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010884 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014509 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012730 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005849 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007055 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006900 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009010 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008425 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009917 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004928 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.018396 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.010588 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004760 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.008833 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006791 | | 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005474 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006791 | | 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005474 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004378 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005922 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005054 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005498 | | 7 2 2 2 | 5 5 1 1 | 11 31 | (-) 5112 | 0.004158 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008781 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012730 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005849 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006638 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007055 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.014652 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.018575 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.010884 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014509 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015016 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007177 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007198 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.018396 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006900 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009010 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008425 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009917 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004928 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.010588 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.004760 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.008833 | | 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.008456 | | 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.004916 | | 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.004098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4861 % Double Excitation Contribution (+/-): 0.3434 % / 1.1705 % ||T1||/||T2|| : 8.0656 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 | 15 | | -0.682243 | | 7 2 | 1 1 | 7 | | 0.682243 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.025759 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.025759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7409 % Double Excitation Contribution (+/-): 0.1391 % / 1.1201 % ||T1||/||T2|| : 8.8555 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 | 23 | | 0.925210 | | 6 3 | 1 1 | 15 | | -0.249213 | | 7 2 | 1 1 | 7 | | -0.249213 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027946 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.027946 | | 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.023067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022442 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -104.8068569304264628 Iter. 1: Coupled cluster CC3 energy : -104.8136902722558688 Iter. 2: Coupled cluster CC3 energy : -104.8138448397473184 Iter. 3: Coupled cluster CC3 energy : -104.8139606333420630 Iter. 4: Coupled cluster CC3 energy : -104.8139726579548210 Iter. 5: Coupled cluster CC3 energy : -104.8139700737465603 Iter. 6: Coupled cluster CC3 energy : -104.8139701489860443 Iter. 7: Coupled cluster CC3 energy : -104.8139702583840318 Iter. 8: Coupled cluster CC3 energy : -104.8139702421405985 Iter. 9: Coupled cluster CC3 energy : -104.8139702424297610 CC3 energy converged to within 0.10D-07 is -104.813970242430 Final 2-norm of the CC vector function: 1.03343358D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.5016480920 Total RSTAR energy: -104.8068569304 Total CC3 energy: -104.8139702424 +--------------------------------------------+ ! 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: 6915 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= 0.765368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6407759230 17.4363998335 2 0.6755726803 18.3832677654 3 0.7631856323 20.7673374642 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.173194319420645 @@ 1 2 -104.138397562128759 @@ 1 3 -104.050784610123983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9240 % Double Excitation Contribution : 5.0760 % ||T1||/||T2|| : 4.3244 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 | 14 | | 0.928643 | | 5 5 | 1 1 | 41 | | -0.205274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.093287 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050656 | | 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.047398 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5500 % Double Excitation Contribution : 4.4500 % ||T1||/||T2|| : 4.6338 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 | 14 | | 0.221998 | | 5 5 | 1 1 | 41 | | 0.935186 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.103116 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048714 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.079370 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.061417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8950 % Double Excitation Contribution : 6.1050 % ||T1||/||T2|| : 3.9217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.935116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.124454 | | 1 1 1 1 | 2 2 2 2 | 15 15 | 120 | 0.056423 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.076178 | | 5 1 5 1 | 2 2 1 2 | 42 15 | 876 | 0.051608 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.057806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.193799 Printed all double excitations greater than 0.049417 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= 0.763186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640773 17.436311 2 0.675570 18.383189 3 0.763184 20.767298 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.050786072969430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9239 % Double Excitation Contribution : 5.0761 % ||T1||/||T2|| : 4.3244 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 | 14 | | 0.928647 | | 5 5 | 1 1 | 41 | | -0.205254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.093288 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050659 | | 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.047398 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5500 % Double Excitation Contribution : 4.4500 % ||T1||/||T2|| : 4.6338 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 | 14 | | 0.221996 | | 5 5 | 1 1 | 41 | | 0.935187 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.103115 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048714 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.079370 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.061417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8950 % Double Excitation Contribution : 6.1050 % ||T1||/||T2|| : 3.9217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.935114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.124454 | | 1 1 1 1 | 2 2 2 2 | 15 15 | 120 | 0.056423 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.076177 | | 5 1 5 1 | 2 2 1 2 | 42 15 | 876 | 0.051608 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.057806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.193799 Printed all double excitations greater than 0.049417 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= 0.675570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640795 17.436916 2 0.675518 18.381772 Converged root to diff. 0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.138452545406366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9564 % Double Excitation Contribution : 5.0436 % ||T1||/||T2|| : 4.3390 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 | 14 | | 0.928952 | | 5 5 | 1 1 | 41 | | -0.204667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.092749 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050414 | | 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.047284 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.194891 Printed all double excitations greater than 0.044916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5738 % Double Excitation Contribution : 4.4262 % ||T1||/||T2|| : 4.6468 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 | 14 | | 0.222132 | | 5 5 | 1 1 | 41 | | 0.935283 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.102628 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048520 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.079071 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.061307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195524 Printed all double excitations greater than 0.042077 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640802 17.437120 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.173167868388930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9684 % Double Excitation Contribution : 5.0316 % ||T1||/||T2|| : 4.3445 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 | 14 | | 0.929018 | | 5 5 | 1 1 | 41 | | -0.204634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.092548 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050310 | | 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.047241 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.194904 Printed all double excitations greater than 0.044862 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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= 0.743228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5565395693 15.1442120481 2 0.6455631040 17.5666656541 3 0.7422200644 20.1968353413 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.257430673137748 @@ 1 2 -104.168407138453247 @@ 1 3 -104.071750178007676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1608 % Double Excitation Contribution (+/-): 0.2968 % / 0.5424 % ||T1||/||T2|| : 10.8699 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 | 14 | | 0.798678 | | 5 5 | 1 1 | 41 | | 0.553638 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.028747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3839 % Double Excitation Contribution (+/-): 0.3703 % / 1.2457 % ||T1||/||T2|| : 7.8025 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 | 14 | | -0.560428 | | 1 1 | 2 2 | 15 | | 0.340469 | | 5 5 | 1 1 | 41 | | 0.738321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.032076 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.051745 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.026387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2679 % Double Excitation Contribution (+/-): 0.3794 % / 1.3526 % ||T1||/||T2|| : 7.5322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.912313 | | 5 5 | 1 1 | 41 | | -0.356302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.042626 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.051273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026322 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= 0.742220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556538 15.144169 2 0.645561 17.566602 3 0.742218 20.196770 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.071752593937873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1607 % Double Excitation Contribution (+/-): 0.2968 % / 0.5424 % ||T1||/||T2|| : 10.8699 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 | 14 | | 0.798680 | | 5 5 | 1 1 | 41 | | 0.553635 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.028747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3839 % Double Excitation Contribution (+/-): 0.3703 % / 1.2457 % ||T1||/||T2|| : 7.8025 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 | 14 | | -0.560424 | | 1 1 | 2 2 | 15 | | 0.340473 | | 5 5 | 1 1 | 41 | | 0.738322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.032077 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.051745 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.026387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2679 % Double Excitation Contribution (+/-): 0.3794 % / 1.3526 % ||T1||/||T2|| : 7.5322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.912313 | | 5 5 | 1 1 | 41 | | -0.356303 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.042626 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.051273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026322 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= 0.645561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556487 15.142794 2 0.645550 17.566318 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.168419920060487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1656 % Double Excitation Contribution (+/-): 0.2944 % / 0.5400 % ||T1||/||T2|| : 10.9014 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 | 14 | | 0.798556 | | 5 5 | 1 1 | 41 | | 0.553848 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.028559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3953 % Double Excitation Contribution (+/-): 0.3677 % / 1.2370 % ||T1||/||T2|| : 7.8304 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 | 14 | | -0.560837 | | 1 1 | 2 2 | 15 | | 0.340504 | | 5 5 | 1 1 | 41 | | 0.738073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.031897 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.051438 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.026263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025336 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556445 15.141636 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.257525354985432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1696 % Double Excitation Contribution (+/-): 0.2924 % / 0.5380 % ||T1||/||T2|| : 10.9281 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 | 14 | | 0.798584 | | 5 5 | 1 1 | 41 | | 0.553855 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.028382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018225 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.123553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5997450394 16.3198926940 2 0.6489711013 17.6594019797 3 1.1209227064 30.5018584345 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.214225203070910 @@ 2 2 -104.164999141091130 @@ 2 3 -103.693047535994495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0848 % Double Excitation Contribution : 5.9152 % ||T1||/||T2|| : 3.9882 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 | 8 | | 0.958903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.126697 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.075979 | | 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.054775 | | 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.050999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.193995 Printed all double excitations greater than 0.048642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6374 % Double Excitation Contribution : 4.3626 % ||T1||/||T2|| : 4.6821 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 | 31 | | 0.964818 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.069014 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.057727 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.075321 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.043976 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.044283 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.042229 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5869 % Double Excitation Contribution : 7.4131 % ||T1||/||T2|| : 3.5341 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 | 15 | | 0.810414 | | 6 5 | 2 1 | 32 | | 0.504389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.067583 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.062250 | | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.119285 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.068611 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.068090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054454 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.120923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599742 16.319821 2 0.648969 17.659335 3 1.120923 30.501855 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -103.693047665036332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0848 % Double Excitation Contribution : 5.9152 % ||T1||/||T2|| : 3.9882 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 | 8 | | 0.958901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.126697 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.075979 | | 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.054775 | | 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.050999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.193995 Printed all double excitations greater than 0.048642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6374 % Double Excitation Contribution : 4.3626 % ||T1||/||T2|| : 4.6821 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 | 31 | | 0.964818 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.069014 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.057727 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.075320 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.043976 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.044283 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.042229 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5869 % Double Excitation Contribution : 7.4131 % ||T1||/||T2|| : 3.5341 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 | 15 | | 0.810414 | | 6 5 | 2 1 | 32 | | 0.504390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.067583 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.062250 | | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.119285 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.068611 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.068090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054454 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= 0.648969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599683 16.318210 2 0.648758 17.653591 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= 0.648758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599683 16.318206 2 0.648757 17.653588 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.165212806529681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3134 % Double Excitation Contribution : 5.6866 % ||T1||/||T2|| : 4.0725 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 | 8 | | 0.959577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.122487 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.073426 | | 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.053947 | | 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.049695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194230 Printed all double excitations greater than 0.047693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7603 % Double Excitation Contribution : 4.2397 % ||T1||/||T2|| : 4.7525 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 | 31 | | 0.965325 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.067432 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.057127 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.073123 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.043170 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.043887 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.041822 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.059310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041181 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599680 16.318113 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.214290621557140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3325 % Double Excitation Contribution : 5.6675 % ||T1||/||T2|| : 4.0798 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 | 8 | | 0.959672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.122147 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.073229 | | 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.053873 | | 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.049575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194250 Printed all double excitations greater than 0.047613 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.063388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5591449921 15.2151092090 2 0.6073994335 16.5281793532 3 1.0605741364 28.8596903085 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.254825250333056 @@ 2 2 -104.206570808954666 @@ 2 3 -103.753396106037215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9452 % Double Excitation Contribution (+/-): 0.2041 % / 0.8507 % ||T1||/||T2|| : 9.6853 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 | 8 | | 0.655590 | | 6 5 | 1 1 | 31 | | 0.727252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029485 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023022 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.3429 % / 1.1992 % ||T1||/||T2|| : 7.9904 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 | 8 | | 0.730496 | | 6 5 | 1 1 | 31 | | -0.643410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.033386 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031120 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8775 % Double Excitation Contribution (+/-): 0.4836 % / 1.6389 % ||T1||/||T2|| : 6.7908 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 | 15 | | -0.252420 | | 6 5 | 1 1 | 31 | | 0.212539 | | 6 5 | 2 1 | 32 | | 0.920689 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.046176 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.077025 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.035539 | | 2 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.043510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029138 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.060574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559139 15.214940 2 0.607392 16.527983 3 1.060572 28.859628 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -103.753398399890315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9452 % Double Excitation Contribution (+/-): 0.2041 % / 0.8507 % ||T1||/||T2|| : 9.6852 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 | 8 | | 0.655616 | | 6 5 | 1 1 | 31 | | 0.727230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029487 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023023 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.3429 % / 1.1992 % ||T1||/||T2|| : 7.9905 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 | 8 | | 0.730466 | | 6 5 | 1 1 | 31 | | -0.643444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.033385 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031119 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8775 % Double Excitation Contribution (+/-): 0.4836 % / 1.6388 % ||T1||/||T2|| : 6.7908 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 | 15 | | -0.252420 | | 6 5 | 1 1 | 31 | | 0.212524 | | 6 5 | 2 1 | 32 | | 0.920692 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.046175 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.077024 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.035540 | | 2 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.043510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029137 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= 0.607392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558826 15.206421 2 0.607359 16.527090 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.206610838016573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9761 % Double Excitation Contribution (+/-): 0.1968 % / 0.8271 % ||T1||/||T2|| : 9.8319 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 | 8 | | 0.655002 | | 6 5 | 1 1 | 31 | | 0.728020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028613 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.022334 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5106 % Double Excitation Contribution (+/-): 0.3315 % / 1.1580 % ||T1||/||T2|| : 8.1326 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 | 8 | | 0.731069 | | 6 5 | 1 1 | 31 | | -0.643265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032304 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.030139 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.036761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024409 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558798 15.205679 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.255171791888401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9783 % Double Excitation Contribution (+/-): 0.1963 % / 0.8254 % ||T1||/||T2|| : 9.8427 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 | 8 | | 0.655043 | | 6 5 | 1 1 | 31 | | 0.728005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028558 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.022296 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020215 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.123553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5997450393 16.3198926935 2 0.6489711013 17.6594019794 3 1.1209227064 30.5018584346 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.214225203088731 @@ 3 2 -104.164999141103493 @@ 3 3 -103.693047535989891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0848 % Double Excitation Contribution : 5.9152 % ||T1||/||T2|| : 3.9882 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 | 8 | | 0.958903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.126697 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.075979 | | 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.054775 | | 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.050999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.193995 Printed all double excitations greater than 0.048642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6374 % Double Excitation Contribution : 4.3626 % ||T1||/||T2|| : 4.6821 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 | 31 | | 0.964818 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.069014 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.057727 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.075321 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.042229 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.043976 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.044283 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5869 % Double Excitation Contribution : 7.4131 % ||T1||/||T2|| : 3.5341 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 | 18 | | 0.810414 | | 7 5 | 2 1 | 32 | | 0.504389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.062250 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.067583 | | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.119285 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.068611 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.068090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054454 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.120923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599742 16.319821 2 0.648969 17.659335 3 1.120923 30.501855 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -103.693047665031742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0848 % Double Excitation Contribution : 5.9152 % ||T1||/||T2|| : 3.9882 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 | 8 | | 0.958901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.126697 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.075979 | | 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.054775 | | 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.050999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.193995 Printed all double excitations greater than 0.048642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6374 % Double Excitation Contribution : 4.3626 % ||T1||/||T2|| : 4.6821 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 | 31 | | 0.964818 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.069014 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.057727 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.075320 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.042229 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.043976 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.044283 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5869 % Double Excitation Contribution : 7.4131 % ||T1||/||T2|| : 3.5341 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 | 18 | | 0.810414 | | 7 5 | 2 1 | 32 | | 0.504390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.062250 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.067583 | | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.119285 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.068611 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.068090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054454 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= 0.648969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599683 16.318210 2 0.648758 17.653591 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= 0.648758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599683 16.318206 2 0.648757 17.653588 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.165212806533248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3134 % Double Excitation Contribution : 5.6866 % ||T1||/||T2|| : 4.0725 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 | 8 | | 0.959577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.122487 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.073426 | | 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.053947 | | 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.049695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194230 Printed all double excitations greater than 0.047693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7603 % Double Excitation Contribution : 4.2397 % ||T1||/||T2|| : 4.7525 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 | 31 | | 0.965325 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.067432 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.057127 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.073123 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.041822 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.043170 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.043887 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.059310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041181 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599680 16.318113 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.214290621557780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3325 % Double Excitation Contribution : 5.6675 % ||T1||/||T2|| : 4.0798 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 | 8 | | 0.959672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.122147 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.073229 | | 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.053873 | | 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.049575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194250 Printed all double excitations greater than 0.047613 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.063388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5591449921 15.2151092089 2 0.6073994335 16.5281793528 3 1.0605741364 28.8596903091 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.254825250336083 @@ 3 2 -104.206570808970710 @@ 3 3 -103.753396106017718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9452 % Double Excitation Contribution (+/-): 0.2041 % / 0.8507 % ||T1||/||T2|| : 9.6853 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 | 8 | | 0.655590 | | 7 5 | 1 1 | 31 | | 0.727252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029485 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023022 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.3429 % / 1.1992 % ||T1||/||T2|| : 7.9904 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 | 8 | | 0.730496 | | 7 5 | 1 1 | 31 | | -0.643410 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.033386 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031120 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8775 % Double Excitation Contribution (+/-): 0.4836 % / 1.6389 % ||T1||/||T2|| : 6.7908 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 | 18 | | -0.252420 | | 7 5 | 1 1 | 31 | | 0.212539 | | 7 5 | 2 1 | 32 | | 0.920689 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.046176 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.077025 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.035539 | | 3 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.043510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029138 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.060574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559139 15.214940 2 0.607392 16.527983 3 1.060572 28.859628 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -103.753398399870846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9452 % Double Excitation Contribution (+/-): 0.2041 % / 0.8507 % ||T1||/||T2|| : 9.6852 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 | 8 | | 0.655616 | | 7 5 | 1 1 | 31 | | 0.727230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029487 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023023 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.3429 % / 1.1992 % ||T1||/||T2|| : 7.9905 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 | 8 | | 0.730466 | | 7 5 | 1 1 | 31 | | -0.643444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.033385 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031119 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8775 % Double Excitation Contribution (+/-): 0.4836 % / 1.6388 % ||T1||/||T2|| : 6.7908 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 | 18 | | -0.252420 | | 7 5 | 1 1 | 31 | | 0.212524 | | 7 5 | 2 1 | 32 | | 0.920692 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.046175 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.077024 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.035540 | | 3 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.043510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029137 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= 0.607392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558826 15.206421 2 0.607359 16.527090 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.206610838019600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9761 % Double Excitation Contribution (+/-): 0.1968 % / 0.8271 % ||T1||/||T2|| : 9.8319 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 | 8 | | 0.655002 | | 7 5 | 1 1 | 31 | | 0.728020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028613 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.022334 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5106 % Double Excitation Contribution (+/-): 0.3315 % / 1.1580 % ||T1||/||T2|| : 8.1326 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 | 8 | | 0.731069 | | 7 5 | 1 1 | 31 | | -0.643265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032304 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.030139 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.036761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024409 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558798 15.205679 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.255171791887363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9783 % Double Excitation Contribution (+/-): 0.1963 % / 0.8254 % ||T1||/||T2|| : 9.8427 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 | 8 | | 0.655043 | | 7 5 | 1 1 | 31 | | 0.728005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028558 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.022296 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020215 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.149894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1074913886 30.1363736844 2 1.1113063259 30.2401834088 3 1.1459316997 31.1823877586 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.706478853831271 @@ 4 2 -103.702663916538839 @@ 4 3 -103.668038542741684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2815 % Double Excitation Contribution : 5.7185 % ||T1||/||T2|| : 4.0604 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 | 14 | | 0.684586 | | 3 2 | 1 1 | 7 | | 0.684586 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.060231 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053921 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.060231 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.053921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194197 Printed all double excitations greater than 0.047827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1767 % Double Excitation Contribution : 5.8233 % ||T1||/||T2|| : 4.0215 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 | 14 | | -0.684396 | | 3 2 | 1 1 | 7 | | 0.684396 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.059943 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053974 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.059943 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.053974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2487 % Double Excitation Contribution : 9.7513 % ||T1||/||T2|| : 3.0422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.944681 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.065270 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.065270 | | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.107100 | | 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.081154 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.142853 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.067472 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.067472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.189999 Printed all double excitations greater than 0.062454 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.145932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.107487 30.136242 2 1.111306 30.240179 3 1.145937 31.182540 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.668032948925358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2815 % Double Excitation Contribution : 5.7185 % ||T1||/||T2|| : 4.0604 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 | 14 | | 0.684586 | | 3 2 | 1 1 | 7 | | 0.684586 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.060231 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053921 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.060231 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.053921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194197 Printed all double excitations greater than 0.047827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1784 % Double Excitation Contribution : 5.8216 % ||T1||/||T2|| : 4.0221 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 | 14 | | -0.684402 | | 3 2 | 1 1 | 7 | | 0.684402 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.059926 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053961 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.059926 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.053961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194091 Printed all double excitations greater than 0.048256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2487 % Double Excitation Contribution : 9.7513 % ||T1||/||T2|| : 3.0422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.944681 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.065270 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.065270 | | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.107100 | | 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.081154 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.142853 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.067472 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.067472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.189999 Printed all double excitations greater than 0.062454 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.111306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.107495 30.136465 2 1.111305 30.240150 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.702665128935550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3034 % Double Excitation Contribution : 5.6966 % ||T1||/||T2|| : 4.0687 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 | 14 | | 0.684665 | | 3 2 | 1 1 | 7 | | 0.684665 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.060031 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053747 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.060031 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.053747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194220 Printed all double excitations greater than 0.047735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2004 % Double Excitation Contribution : 5.7996 % ||T1||/||T2|| : 4.0302 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 | 14 | | -0.684482 | | 3 2 | 1 1 | 7 | | 0.684482 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.059754 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053813 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.059754 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.053813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048165 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.107495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.107492 30.136401 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.706477845395412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3051 % Double Excitation Contribution : 5.6949 % ||T1||/||T2|| : 4.0693 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 | 14 | | 0.684672 | | 3 2 | 1 1 | 7 | | 0.684672 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.060023 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053744 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.060023 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.053744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194222 Printed all double excitations greater than 0.047728 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.146854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0948472621 29.7923095016 2 1.1122533892 30.2659543117 3 1.1453817741 31.1674235208 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.719122980280744 @@ 4 2 -103.701716853252080 @@ 4 3 -103.668588468378175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1290 % Double Excitation Contribution (+/-): 0.5233 % / 1.3476 % ||T1||/||T2|| : 7.2422 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 | 14 | | 0.687658 | | 3 2 | 1 1 | 7 | | 0.687658 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030351 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.030351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.5191 % / 1.5519 % ||T1||/||T2|| : 6.8765 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 | 14 | | -0.697919 | | 3 2 | 1 1 | 7 | | 0.697919 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.031050 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.031050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9842 % Double Excitation Contribution (+/-): 0.4054 % / 1.6104 % ||T1||/||T2|| : 6.9720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.970197 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 31 8 | (+) 297 | -0.029649 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.041498 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (+) 1148 | -0.029649 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.041498 | | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.038002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028395 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.145382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.094843 29.792182 2 1.112249 30.265825 3 1.145380 31.167370 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.668590438761669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1290 % Double Excitation Contribution (+/-): 0.5233 % / 1.3476 % ||T1||/||T2|| : 7.2422 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 | 14 | | 0.687660 | | 3 2 | 1 1 | 7 | | 0.687660 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030351 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.030351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9290 % Double Excitation Contribution (+/-): 0.5191 % / 1.5519 % ||T1||/||T2|| : 6.8765 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 | 14 | | -0.697919 | | 3 2 | 1 1 | 7 | | 0.697919 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.031050 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.031050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9842 % Double Excitation Contribution (+/-): 0.4054 % / 1.6104 % ||T1||/||T2|| : 6.9720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.970199 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 31 8 | (+) 297 | -0.029649 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.041498 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (+) 1148 | -0.029649 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.041498 | | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.038002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028395 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.112249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.094837 29.792037 2 1.112254 30.265977 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.701716020728711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1360 % Double Excitation Contribution (+/-): 0.5209 % / 1.3431 % ||T1||/||T2|| : 7.2559 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 | 14 | | 0.687686 | | 3 2 | 1 1 | 7 | | 0.687686 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030262 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.030262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9370 % Double Excitation Contribution (+/-): 0.5167 % / 1.5463 % ||T1||/||T2|| : 6.8900 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 | 14 | | -0.697947 | | 3 2 | 1 1 | 7 | | 0.697947 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030956 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.030956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028726 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.094837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.094839 29.792096 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.719130827315510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1391 % Double Excitation Contribution (+/-): 0.5199 % / 1.3410 % ||T1||/||T2|| : 7.2621 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 | 14 | | 0.687700 | | 3 2 | 1 1 | 7 | | 0.687700 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030228 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.030228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027283 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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= 0.760312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6247912231 17.0014340234 2 0.6523940113 17.7525440964 3 0.7600580657 20.6822320464 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.189179019306678 @@ 5 2 -104.161576231179026 @@ 5 3 -104.053912176775370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7550 % Double Excitation Contribution : 5.2450 % ||T1||/||T2|| : 4.2504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.815273 | | 5 1 | 1 2 | 15 | | 0.509679 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.081508 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.069095 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.073632 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.102860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194684 Printed all double excitations greater than 0.045804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9995 % Double Excitation Contribution : 6.0005 % ||T1||/||T2|| : 3.9580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.524787 | | 1 5 | 2 1 | 46 | | 0.264074 | | 5 1 | 1 2 | 15 | | 0.766395 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073054 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.069470 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.097037 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.064973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2691 % Double Excitation Contribution : 4.7309 % ||T1||/||T2|| : 4.4875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.933754 | | 5 1 | 1 2 | 15 | | -0.261011 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.109237 | | 5 5 1 5 | 7 4 2 1 | 21 44 | 2472 | 0.045102 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.055648 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.074940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.043501 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= 0.760058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624791 17.001434 2 0.652394 17.752541 3 0.760058 20.682229 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -104.053912299846232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7550 % Double Excitation Contribution : 5.2450 % ||T1||/||T2|| : 4.2504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.815273 | | 5 1 | 1 2 | 15 | | 0.509679 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.081508 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.069095 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.073632 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.102860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194684 Printed all double excitations greater than 0.045804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9995 % Double Excitation Contribution : 6.0005 % ||T1||/||T2|| : 3.9580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.524787 | | 1 5 | 2 1 | 46 | | 0.264075 | | 5 1 | 1 2 | 15 | | 0.766396 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073054 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.069470 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.097037 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.064973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2691 % Double Excitation Contribution : 4.7309 % ||T1||/||T2|| : 4.4875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.933754 | | 5 1 | 1 2 | 15 | | -0.261011 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.109237 | | 5 5 1 5 | 7 4 2 1 | 21 44 | 2472 | 0.045102 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.055648 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.074940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.043501 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= 0.652394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624810 17.001936 2 0.652421 17.753287 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -104.161548946113527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7844 % Double Excitation Contribution : 5.2156 % ||T1||/||T2|| : 4.2630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.815521 | | 5 1 | 1 2 | 15 | | 0.509605 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.081147 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.068813 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.073489 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.102483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0455 % Double Excitation Contribution : 5.9545 % ||T1||/||T2|| : 3.9742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.524392 | | 1 5 | 2 1 | 46 | | 0.264309 | | 5 1 | 1 2 | 15 | | 0.766883 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.072621 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.069186 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.096542 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.064433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.193954 Printed all double excitations greater than 0.048804 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.624810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624817 17.002135 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -104.189153243410658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7908 % Double Excitation Contribution : 5.2092 % ||T1||/||T2|| : 4.2658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.815539 | | 5 1 | 1 2 | 15 | | 0.509645 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.081064 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.068756 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.073462 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.102404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194721 Printed all double excitations greater than 0.045647 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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= 0.745754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5595901541 15.2272226837 2 0.6491358316 17.6638845194 3 0.7456890311 20.2912307262 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.254380088317149 @@ 5 2 -104.164834410782532 @@ 5 3 -104.068281211338032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2959 % Double Excitation Contribution (+/-): 0.1416 % / 0.5626 % ||T1||/||T2|| : 11.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.796027 | | 5 1 | 1 2 | 15 | | 0.558404 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.018482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3217 % Double Excitation Contribution (+/-): 0.3379 % / 1.3404 % ||T1||/||T2|| : 7.6540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.583842 | | 1 5 | 2 1 | 46 | | 0.329830 | | 5 1 | 1 2 | 15 | | 0.725061 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.047188 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.034061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6117 % Double Excitation Contribution (+/-): 0.2527 % / 1.1356 % ||T1||/||T2|| : 8.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.925141 | | 5 1 | 1 2 | 15 | | -0.333850 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.024021 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.046502 | | 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.026709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023565 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= 0.745689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559590 15.227220 2 0.649136 17.663880 3 0.745689 20.291228 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -104.068281323744102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2959 % Double Excitation Contribution (+/-): 0.1416 % / 0.5626 % ||T1||/||T2|| : 11.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.796027 | | 5 1 | 1 2 | 15 | | 0.558404 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.018482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3217 % Double Excitation Contribution (+/-): 0.3379 % / 1.3404 % ||T1||/||T2|| : 7.6540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.583843 | | 1 5 | 2 1 | 46 | | 0.329830 | | 5 1 | 1 2 | 15 | | 0.725061 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.047188 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.034061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6117 % Double Excitation Contribution (+/-): 0.2527 % / 1.1356 % ||T1||/||T2|| : 8.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.925142 | | 5 1 | 1 2 | 15 | | -0.333849 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.024021 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.046502 | | 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.026709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023565 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= 0.649136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559542 15.225919 2 0.649124 17.663549 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -104.164846724821388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2994 % Double Excitation Contribution (+/-): 0.1409 % / 0.5597 % ||T1||/||T2|| : 11.9050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.795956 | | 5 1 | 1 2 | 15 | | 0.558543 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.018362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3333 % Double Excitation Contribution (+/-): 0.3357 % / 1.3310 % ||T1||/||T2|| : 7.6811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.583951 | | 1 5 | 2 1 | 46 | | 0.329843 | | 5 1 | 1 2 | 15 | | 0.725049 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.046900 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.033918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025820 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.559542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559504 15.224879 Converged root to diff. 0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -104.254466200085020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3025 % Double Excitation Contribution (+/-): 0.1403 % / 0.5572 % ||T1||/||T2|| : 11.9321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.795925 | | 5 1 | 1 2 | 15 | | 0.558617 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.018250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016703 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.092147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5862239542 15.9519652507 2 0.6240630179 16.9816185499 3 1.0881248938 29.6093845537 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.227746288232836 @@ 6 2 -104.189907224579613 @@ 6 3 -103.725845348625214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0685 % Double Excitation Contribution : 4.9315 % ||T1||/||T2|| : 4.3906 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 | 34 | | 0.775708 | | 6 1 | 1 2 | 9 | | 0.581740 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.058582 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065801 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.060219 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049642 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.050852 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.070389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1126 % Double Excitation Contribution : 4.8874 % ||T1||/||T2|| : 4.4115 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 | 34 | | -0.594314 | | 6 1 | 1 2 | 9 | | 0.752034 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.088978 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.051229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195051 Printed all double excitations greater than 0.044215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0360 % Double Excitation Contribution : 6.9640 % ||T1||/||T2|| : 3.6551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 2 | 10 | | 0.928536 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.056436 | | 1 4 5 3 | 7 3 1 1 | 51 30 | 1704 | 0.063720 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.145584 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.081925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.192910 Printed all double excitations greater than 0.052779 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.088125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586221 15.951886 2 0.624061 16.981551 3 1.088132 29.609586 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -103.725837956876745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0689 % Double Excitation Contribution : 4.9311 % ||T1||/||T2|| : 4.3909 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 | 34 | | 0.775710 | | 6 1 | 1 2 | 9 | | 0.581741 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.058583 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065804 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.060198 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049630 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.050850 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.070389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195007 Printed all double excitations greater than 0.044412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1137 % Double Excitation Contribution : 4.8863 % ||T1||/||T2|| : 4.4120 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 | 34 | | -0.594324 | | 6 1 | 1 2 | 9 | | 0.752033 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.088946 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.051210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195053 Printed all double excitations greater than 0.044210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0404 % Double Excitation Contribution : 6.9596 % ||T1||/||T2|| : 3.6563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 2 | 10 | | 0.928553 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.056417 | | 1 4 5 3 | 7 3 1 1 | 51 30 | 1704 | 0.063714 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.145500 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.081875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.192915 Printed all double excitations greater than 0.052762 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= 0.624061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586077 15.947978 2 0.624004 16.980009 Converged root to diff. 0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -104.189966388825994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2041 % Double Excitation Contribution : 4.7959 % ||T1||/||T2|| : 4.4555 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 | 34 | | 0.776575 | | 6 1 | 1 2 | 9 | | 0.581747 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.057619 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065042 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.058373 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048182 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.050017 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.068821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2860 % Double Excitation Contribution : 4.7140 % ||T1||/||T2|| : 4.4959 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 | 34 | | -0.594299 | | 6 1 | 1 2 | 9 | | 0.753127 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.086035 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195229 Printed all double excitations greater than 0.043424 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586071 15.947798 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -104.227899442565757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2123 % Double Excitation Contribution : 4.7877 % ||T1||/||T2|| : 4.4595 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 | 34 | | 0.776589 | | 6 1 | 1 2 | 9 | | 0.581799 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.057560 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.064993 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.058276 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048112 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.049976 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.068735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195154 Printed all double excitations greater than 0.043762 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.058313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5630594491 15.3216270035 2 0.6132199169 16.6865627633 3 1.0541884636 28.6859273141 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.250910793292960 @@ 6 2 -104.200750325555205 @@ 6 3 -103.759781778779995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8709 % Double Excitation Contribution (+/-): 0.2075 % / 0.9216 % ||T1||/||T2|| : 9.3579 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 | 34 | | 0.608059 | | 6 1 | 1 2 | 9 | | 0.762899 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.036600 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.025393 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.023369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5935 % Double Excitation Contribution (+/-): 0.2670 % / 1.1395 % ||T1||/||T2|| : 8.3726 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 | 34 | | 0.787433 | | 6 1 | 1 2 | 9 | | -0.575882 | +-----------------------------------------------------------------------------+ | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025560 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | 0.024613 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.023756 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.040655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7043 % Double Excitation Contribution (+/-): 0.3536 % / 1.9421 % ||T1||/||T2|| : 6.5238 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 | 9 | | 0.224610 | | 6 1 | 2 2 | 10 | | 0.947814 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.043273 | | 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.040315 | | 5 1 2 1 | 4 13 1 1 | 20 13 | (-) 2666 | -0.034561 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.069852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030303 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.054188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563050 15.321364 2 0.613211 16.686307 3 1.054182 28.685762 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -103.759787865900847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8709 % Double Excitation Contribution (+/-): 0.2075 % / 0.9216 % ||T1||/||T2|| : 9.3577 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 | 34 | | 0.608014 | | 6 1 | 1 2 | 9 | | 0.762934 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.036602 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.025394 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.023367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5935 % Double Excitation Contribution (+/-): 0.2670 % / 1.1395 % ||T1||/||T2|| : 8.3726 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 | 34 | | 0.787453 | | 6 1 | 1 2 | 9 | | -0.575859 | +-----------------------------------------------------------------------------+ | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025559 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | 0.024612 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.023756 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.040656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7043 % Double Excitation Contribution (+/-): 0.3536 % / 1.9421 % ||T1||/||T2|| : 6.5238 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 | 9 | | 0.224589 | | 6 1 | 2 2 | 10 | | 0.947819 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.043273 | | 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.040315 | | 5 1 2 1 | 4 13 1 1 | 20 13 | (-) 2666 | -0.034561 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.069852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030303 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= 0.613211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562796 15.314453 2 0.613131 16.684151 Converged root to diff. 0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -104.200838944558086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9045 % Double Excitation Contribution (+/-): 0.2009 % / 0.8946 % ||T1||/||T2|| : 9.5017 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 | 34 | | 0.607848 | | 6 1 | 1 2 | 9 | | 0.763295 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.035507 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.024637 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.022832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6361 % Double Excitation Contribution (+/-): 0.2592 % / 1.1048 % ||T1||/||T2|| : 8.5039 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 | 34 | | 0.786153 | | 6 1 | 1 2 | 9 | | -0.577868 | +-----------------------------------------------------------------------------+ | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025164 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | 0.023863 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.039574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023358 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562769 15.313715 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -104.251201551403568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9071 % Double Excitation Contribution (+/-): 0.2003 % / 0.8926 % ||T1||/||T2|| : 9.5130 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 | 34 | | 0.607816 | | 6 1 | 1 2 | 9 | | 0.763344 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.035429 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.024589 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.022798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020909 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.092147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5862239542 15.9519652506 2 0.6240630178 16.9816185497 3 1.0881248938 29.6093845543 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.227746288236744 @@ 7 2 -104.189907224590030 @@ 7 3 -103.725845348606455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0685 % Double Excitation Contribution : 4.9315 % ||T1||/||T2|| : 4.3906 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 | 34 | | 0.775708 | | 7 1 | 1 2 | 9 | | 0.581740 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.058582 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065801 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.060219 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049642 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.050852 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.070389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1126 % Double Excitation Contribution : 4.8874 % ||T1||/||T2|| : 4.4115 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 | 34 | | -0.594314 | | 7 1 | 1 2 | 9 | | 0.752034 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.088978 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.051229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195051 Printed all double excitations greater than 0.044215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0360 % Double Excitation Contribution : 6.9640 % ||T1||/||T2|| : 3.6551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 2 | 10 | | 0.928536 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.056436 | | 1 1 5 3 | 7 13 1 1 | 51 30 | 1704 | 0.063720 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.145584 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.081925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.192910 Printed all double excitations greater than 0.052779 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.088125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586221 15.951886 2 0.624061 16.981551 3 1.088132 29.609586 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -103.725837956857902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0689 % Double Excitation Contribution : 4.9311 % ||T1||/||T2|| : 4.3909 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 | 34 | | 0.775710 | | 7 1 | 1 2 | 9 | | 0.581741 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.058583 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065804 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.060198 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049630 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.050850 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.070389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195007 Printed all double excitations greater than 0.044412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1137 % Double Excitation Contribution : 4.8863 % ||T1||/||T2|| : 4.4120 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 | 34 | | -0.594324 | | 7 1 | 1 2 | 9 | | 0.752033 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.088946 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.051210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195053 Printed all double excitations greater than 0.044210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0404 % Double Excitation Contribution : 6.9596 % ||T1||/||T2|| : 3.6563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 2 | 10 | | 0.928553 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.056417 | | 1 1 5 3 | 7 13 1 1 | 51 30 | 1704 | 0.063714 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.145500 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.081875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.192915 Printed all double excitations greater than 0.052762 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= 0.624061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586077 15.947978 2 0.624004 16.980009 Converged root to diff. 0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -104.189966388828182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2041 % Double Excitation Contribution : 4.7959 % ||T1||/||T2|| : 4.4555 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 | 34 | | 0.776575 | | 7 1 | 1 2 | 9 | | 0.581747 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.057619 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065042 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.058373 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048182 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.050017 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.068821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2860 % Double Excitation Contribution : 4.7140 % ||T1||/||T2|| : 4.4959 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 | 34 | | -0.594299 | | 7 1 | 1 2 | 9 | | 0.753127 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.086035 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195229 Printed all double excitations greater than 0.043424 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586071 15.947798 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -104.227899442563839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2123 % Double Excitation Contribution : 4.7877 % ||T1||/||T2|| : 4.4595 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 | 34 | | 0.776589 | | 7 1 | 1 2 | 9 | | 0.581799 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.057560 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.064993 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.058276 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048112 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.049976 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.068735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195154 Printed all double excitations greater than 0.043762 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.058313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5630594491 15.3216270034 2 0.6132199169 16.6865627630 3 1.0541884637 28.6859273146 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.250910793295375 @@ 7 2 -104.200750325565451 @@ 7 3 -103.759781778762076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8709 % Double Excitation Contribution (+/-): 0.2075 % / 0.9216 % ||T1||/||T2|| : 9.3579 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 | 34 | | 0.608059 | | 7 1 | 1 2 | 9 | | 0.762899 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.036600 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.025393 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.023369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5935 % Double Excitation Contribution (+/-): 0.2670 % / 1.1395 % ||T1||/||T2|| : 8.3726 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 | 34 | | 0.787433 | | 7 1 | 1 2 | 9 | | -0.575882 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025560 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | 0.024613 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.023756 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.040655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7043 % Double Excitation Contribution (+/-): 0.3536 % / 1.9421 % ||T1||/||T2|| : 6.5238 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 | 9 | | 0.224610 | | 7 1 | 2 2 | 10 | | 0.947814 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.043273 | | 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.040315 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.069852 | | 5 1 3 1 | 1 13 1 1 | 20 13 | (-) 3586 | -0.034561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030303 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.054188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563050 15.321364 2 0.613211 16.686307 3 1.054182 28.685762 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -103.759787865883013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8709 % Double Excitation Contribution (+/-): 0.2075 % / 0.9216 % ||T1||/||T2|| : 9.3577 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 | 34 | | 0.608014 | | 7 1 | 1 2 | 9 | | 0.762934 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.036602 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.025394 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.023367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5935 % Double Excitation Contribution (+/-): 0.2670 % / 1.1395 % ||T1||/||T2|| : 8.3726 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 | 34 | | 0.787453 | | 7 1 | 1 2 | 9 | | -0.575859 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025559 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | 0.024612 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.023756 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.040656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7043 % Double Excitation Contribution (+/-): 0.3536 % / 1.9421 % ||T1||/||T2|| : 6.5238 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 | 9 | | 0.224589 | | 7 1 | 2 2 | 10 | | 0.947819 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.043273 | | 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.040315 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.069852 | | 5 1 3 1 | 1 13 1 1 | 20 13 | (-) 3586 | -0.034561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030303 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= 0.613211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562796 15.314453 2 0.613131 16.684151 Converged root to diff. 0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -104.200838944559464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9045 % Double Excitation Contribution (+/-): 0.2009 % / 0.8946 % ||T1||/||T2|| : 9.5017 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 | 34 | | 0.607848 | | 7 1 | 1 2 | 9 | | 0.763295 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.035507 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.024637 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.022832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6361 % Double Excitation Contribution (+/-): 0.2592 % / 1.1048 % ||T1||/||T2|| : 8.5039 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 | 34 | | 0.786153 | | 7 1 | 1 2 | 9 | | -0.577868 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025164 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | 0.023863 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.039574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023358 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562769 15.313715 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -104.251201551403810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9071 % Double Excitation Contribution (+/-): 0.2003 % / 0.8926 % ||T1||/||T2|| : 9.5130 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 | 34 | | 0.607816 | | 7 1 | 1 2 | 9 | | 0.763344 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.035429 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.024589 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.022798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020909 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.170228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1168697278 30.3915712748 2 1.1215263134 30.5182834160 3 1.1679535321 31.7816323006 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.697100514659567 @@ 8 2 -103.692443929012455 @@ 8 3 -103.646016710357586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6053 % Double Excitation Contribution : 6.3947 % ||T1||/||T2|| : 3.8260 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 | 15 | | 0.663138 | | 7 2 | 1 1 | 7 | | 0.663138 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068461 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068461 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051850 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.051850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.193500 Printed all double excitations greater than 0.050575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2101 % Double Excitation Contribution : 4.7899 % ||T1||/||T2|| : 4.4584 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 | 15 | | -0.671470 | | 7 2 | 1 1 | 7 | | 0.671470 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051898 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.049558 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.051898 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.049558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0719 % Double Excitation Contribution : 7.9281 % ||T1||/||T2|| : 3.4078 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 | 23 | | 0.950097 | +-----------------------------------------------------------------------------+ | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.126393 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.126393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191908 Printed all double excitations greater than 0.056314 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.167954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.116867 30.391508 2 1.121523 30.518187 3 1.167957 31.781716 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -103.646013634825252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6054 % Double Excitation Contribution : 6.3946 % ||T1||/||T2|| : 3.8260 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 | 15 | | 0.663141 | | 7 2 | 1 1 | 7 | | 0.663141 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068460 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068460 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051851 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.051851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.193500 Printed all double excitations greater than 0.050575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2101 % Double Excitation Contribution : 4.7899 % ||T1||/||T2|| : 4.4584 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 | 15 | | -0.671470 | | 7 2 | 1 1 | 7 | | 0.671470 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051898 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.049558 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.051898 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.049558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0718 % Double Excitation Contribution : 7.9282 % ||T1||/||T2|| : 3.4078 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 | 23 | | 0.950101 | +-----------------------------------------------------------------------------+ | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.126394 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.126394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191908 Printed all double excitations greater than 0.056314 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.121523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.116876 30.391740 2 1.121512 30.517905 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -103.692457832733879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6411 % Double Excitation Contribution : 6.3589 % ||T1||/||T2|| : 3.8375 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 | 15 | | 0.663269 | | 7 2 | 1 1 | 7 | | 0.663269 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068011 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068011 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051630 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.051630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.193537 Printed all double excitations greater than 0.050434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2316 % Double Excitation Contribution : 4.7684 % ||T1||/||T2|| : 4.4689 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 | 15 | | -0.671539 | | 7 2 | 1 1 | 7 | | 0.671539 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051672 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.049362 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.051672 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.049362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043674 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.116876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.116876 30.391753 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -103.697093833413263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6433 % Double Excitation Contribution : 6.3567 % ||T1||/||T2|| : 3.8382 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 | 15 | | 0.663281 | | 7 2 | 1 1 | 7 | | 0.663281 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068000 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068000 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051612 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.051612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.193539 Printed all double excitations greater than 0.050425 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.156857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0977731222 29.8719262049 2 1.1181560510 30.4265739092 3 1.1524786115 31.3605382906 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.716197120181164 @@ 8 2 -103.695814191475165 @@ 8 3 -103.661491630954941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5657 % Double Excitation Contribution (+/-): 0.3646 % / 1.0697 % ||T1||/||T2|| : 8.2899 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 | 23 | | 0.356729 | | 6 3 | 1 1 | 15 | | 0.627659 | | 7 2 | 1 1 | 7 | | 0.627659 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004904 | | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.005371 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.005404 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.007506 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.005371 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010812 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007002 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.005404 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.007506 | | 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.007826 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.006069 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005960 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009314 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006680 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.006262 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009706 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007404 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006562 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005378 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.009098 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005378 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.014075 | | 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004935 | | 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.009366 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.016784 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006093 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005510 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007568 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.013902 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.006394 | | 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.006039 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.006069 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005960 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.006262 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009706 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007404 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006562 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009314 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006680 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.009098 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.014075 | | 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004935 | | 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.009366 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.016784 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006093 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007568 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005510 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.013902 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.006394 | | 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.006039 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005023 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005429 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006488 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005549 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005966 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017791 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007676 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007466 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.019430 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.023595 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014375 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.018571 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015422 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006306 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007389 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007651 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009944 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008968 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010431 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004917 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.022976 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.012095 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005146 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.009467 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007056 | | 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005716 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.007056 | | 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005716 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005023 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005429 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006488 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005549 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005966 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010812 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015422 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006306 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007002 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007389 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.019430 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.023595 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.014375 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.018571 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017791 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007676 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007466 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.022976 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007651 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009944 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008968 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.010431 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004917 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.012095 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005146 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.009467 | | 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.009525 | | 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005372 | | 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.004790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7464 % Double Excitation Contribution (+/-): 0.5705 % / 1.6832 % ||T1||/||T2|| : 6.5858 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 | 15 | | -0.679717 | | 7 2 | 1 1 | 7 | | 0.679717 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.038779 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3433 % Double Excitation Contribution (+/-): 0.1868 % / 4.4699 % ||T1||/||T2|| : 4.5249 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 | 23 | | 0.905939 | | 6 3 | 1 1 | 15 | | -0.251900 | | 7 2 | 1 1 | 7 | | -0.251900 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.101340 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.043683 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.055148 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.101340 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.043683 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.055148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043159 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.152479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.097761 29.871592 2 1.118143 30.426213 3 1.152480 31.360570 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -103.661490454320472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5658 % Double Excitation Contribution (+/-): 0.3646 % / 1.0697 % ||T1||/||T2|| : 8.2900 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 | 23 | | 0.356657 | | 6 3 | 1 1 | 15 | | 0.627678 | | 7 2 | 1 1 | 7 | | 0.627678 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004903 | | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.005370 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.005403 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.007504 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.005370 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010812 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007002 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.005403 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.007504 | | 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.007825 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.006069 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005961 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009315 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006680 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.006254 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009704 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007404 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006562 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005379 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.009098 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005379 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.014075 | | 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004935 | | 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.009363 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.016785 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006093 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005511 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007568 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.013898 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.006393 | | 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.006039 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.006069 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005961 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.006254 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009704 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007404 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006562 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009315 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006680 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.009098 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.014075 | | 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004935 | | 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.009363 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.016785 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006093 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007568 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005511 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.013898 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.006393 | | 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.006039 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005023 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005429 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006488 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005550 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005966 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017792 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007677 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007466 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.019431 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.023596 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014375 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.018572 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015422 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006306 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007390 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007651 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009944 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008968 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010431 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004918 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.022977 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.012095 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005146 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.009467 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007056 | | 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005716 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.007056 | | 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005716 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005023 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005429 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006488 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005550 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005966 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010812 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015422 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006306 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007002 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007390 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.019431 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.023596 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.014375 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.018572 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017792 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007677 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007466 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.022977 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007651 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009944 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008968 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.010431 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004918 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.012095 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005146 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.009467 | | 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.009523 | | 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005371 | | 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.004790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7464 % Double Excitation Contribution (+/-): 0.5705 % / 1.6832 % ||T1||/||T2|| : 6.5858 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 | 15 | | -0.679717 | | 7 2 | 1 1 | 7 | | 0.679717 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.038779 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3433 % Double Excitation Contribution (+/-): 0.1868 % / 4.4700 % ||T1||/||T2|| : 4.5249 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 | 23 | | 0.905969 | | 6 3 | 1 1 | 15 | | -0.251848 | | 7 2 | 1 1 | 7 | | -0.251848 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.101340 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.043682 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.055150 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.101340 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.043682 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.055150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043159 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.118143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.097751 29.871312 2 1.118171 30.426975 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -103.695799460491585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5710 % Double Excitation Contribution (+/-): 0.3629 % / 1.0661 % ||T1||/||T2|| : 8.3054 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 | 23 | | 0.356623 | | 6 3 | 1 1 | 15 | | 0.627711 | | 7 2 | 1 1 | 7 | | 0.627711 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004896 | | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.005364 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.005400 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.007499 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.005364 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010783 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007003 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.005400 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.007499 | | 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.007812 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.006049 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005956 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009307 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006680 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.006244 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009694 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007398 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006562 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005374 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.009085 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005374 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.014067 | | 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004934 | | 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.009323 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.016721 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006081 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005506 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007564 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.013851 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.006390 | | 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.006013 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.006049 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005956 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.006244 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009694 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007398 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006562 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009307 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006680 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.009085 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.014067 | | 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004934 | | 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.009323 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.016721 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006081 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007564 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005506 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.013851 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.006390 | | 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.006013 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005009 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005417 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006484 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005548 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005964 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017756 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007674 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007467 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.019352 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.023518 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014320 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.018512 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015386 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006304 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007390 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007646 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009937 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008967 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010431 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004920 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.022909 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.012076 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005143 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.009463 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007057 | | 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005714 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.007057 | | 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005714 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005009 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005417 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006484 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005548 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005964 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010783 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015386 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006304 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007003 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007390 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.019352 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.023518 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.014320 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.018512 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017756 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007674 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007467 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.022909 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007646 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009937 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008967 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.010431 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004920 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.012076 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005143 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.009463 | | 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.009509 | | 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005369 | | 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.004782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7609 % Double Excitation Contribution (+/-): 0.5652 % / 1.6739 % ||T1||/||T2|| : 6.6076 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 | 15 | | -0.679766 | | 7 2 | 1 1 | 7 | | 0.679766 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.038523 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197748 Printed all double excitations greater than 0.029927 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.097751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.097744 29.871142 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -103.716225931029470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5735 % Double Excitation Contribution (+/-): 0.3621 % / 1.0644 % ||T1||/||T2|| : 8.3127 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 | 23 | | 0.356599 | | 6 3 | 1 1 | 15 | | 0.627732 | | 7 2 | 1 1 | 7 | | 0.627732 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004894 | | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.005361 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.005398 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.007498 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.005361 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010769 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006998 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.005398 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.007498 | | 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.007807 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.006041 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005954 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009301 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006679 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.006239 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009689 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007392 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006561 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005371 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.009078 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005371 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.014063 | | 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004934 | | 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.009301 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.016698 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006076 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005504 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007561 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.013826 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.006388 | | 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.006000 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.006041 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005954 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.006239 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009689 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007392 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006561 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009301 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006679 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.009078 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.014063 | | 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004934 | | 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.009301 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.016698 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006076 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007561 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005504 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.013826 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.006388 | | 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.006000 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004999 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005406 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006480 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005542 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005959 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017735 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007669 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007464 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.019321 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.023486 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014299 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.018488 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015368 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006299 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007387 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007640 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009931 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008963 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010428 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004919 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.022882 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.012067 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005141 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.009460 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007055 | | 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005716 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.007055 | | 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005716 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004999 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005406 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006480 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005542 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005959 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010769 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015368 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006299 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006998 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007387 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.019321 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.023486 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.014299 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.018488 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017735 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007669 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007464 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.022882 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007640 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009931 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008963 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.010428 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004919 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.012067 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005141 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.009460 | | 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.009504 | | 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005367 | | 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.004777 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.5016480920 Total MP2 energy: -104.7939585002 Total CC2 energy: -104.7950183588 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6416062 | 17.45899 | 140816.294 | 96.49 | | ^1Ag | 2 | 0.6776371 | 18.43944 | 148724.153 | 97.21 | | ^1Ag | 3 | 0.7634409 | 20.77428 | 167555.909 | 95.76 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5561653 | 15.13403 | 122064.180 | 99.40 | | ^3Ag | 2 | 0.6449774 | 17.55073 | 141556.184 | 98.87 | | ^3Ag | 3 | 0.7418633 | 20.18713 | 162820.184 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6020675 | 16.38309 | 132138.545 | 96.16 | | ^1B3u | 2 | 0.6493827 | 17.67060 | 142523.026 | 97.28 | | ^1B3u | 3 | 1.1266362 | 30.65733 | 247268.060 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5594807 | 15.22424 | 122791.817 | 99.32 | | ^3B3u | 2 | 0.6080345 | 16.54546 | 133448.145 | 98.94 | | ^3B3u | 3 | 1.0673736 | 29.04471 | 234261.432 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6020675 | 16.38309 | 132138.545 | 96.16 | | ^1B2u | 2 | 0.6493827 | 17.67060 | 142523.026 | 97.28 | | ^1B2u | 3 | 1.1266362 | 30.65733 | 247268.060 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5594807 | 15.22424 | 122791.817 | 99.32 | | ^3B2u | 2 | 0.6080345 | 16.54546 | 133448.145 | 98.94 | | ^3B2u | 3 | 1.0673736 | 29.04471 | 234261.432 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1113813 | 30.24222 | 243920.007 | 96.48 | | ^1B1g | 2 | 1.1160101 | 30.36818 | 244935.894 | 96.57 | | ^1B1g | 3 | 1.1599156 | 31.56291 | 254572.038 | 97.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0986850 | 29.89674 | 241133.492 | 98.84 | | ^3B1g | 2 | 1.1171421 | 30.39898 | 245184.357 | 98.73 | | ^3B1g | 3 | 1.1550964 | 31.43177 | 253514.346 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6287608 | 17.10945 | 137997.042 | 96.85 | | ^1B1u | 2 | 0.6521900 | 17.74699 | 143139.159 | 95.88 | | ^1B1u | 3 | 0.7604240 | 20.69219 | 166893.777 | 96.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5588571 | 15.20728 | 122654.962 | 99.51 | | ^3B1u | 2 | 0.6484952 | 17.64645 | 142328.237 | 98.79 | | ^3B1u | 3 | 0.7450412 | 20.27360 | 163517.646 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5884474 | 16.01247 | 129149.284 | 96.91 | | ^1B2g | 2 | 0.6238996 | 16.97717 | 136930.125 | 96.79 | | ^1B2g | 3 | 1.0939374 | 29.76755 | 240091.515 | 96.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5632278 | 15.32621 | 123614.216 | 99.23 | | ^3B2g | 2 | 0.6138974 | 16.70500 | 134734.907 | 99.06 | | ^3B2g | 3 | 1.0615503 | 28.88625 | 232983.355 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5884474 | 16.01247 | 129149.284 | 96.91 | | ^1B3g | 2 | 0.6238996 | 16.97717 | 136930.125 | 96.79 | | ^1B3g | 3 | 1.0939374 | 29.76755 | 240091.515 | 96.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5632278 | 15.32621 | 123614.216 | 99.23 | | ^3B3g | 2 | 0.6138974 | 16.70500 | 134734.907 | 99.06 | | ^3B3g | 3 | 1.0615503 | 28.88625 | 232983.356 | 98.91 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1207389 | 30.49686 | 245973.760 | 96.51 | | ^1Au | 2 | 1.1221205 | 30.53445 | 246276.988 | 96.72 | | ^1Au | 3 | 1.1774981 | 32.04135 | 258430.959 | 97.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0976352 | 29.86817 | 240903.088 | 99.00 | | ^3Au | 2 | 1.1228965 | 30.55557 | 246447.284 | 98.74 | | ^3Au | 3 | 1.1634671 | 31.65955 | 255351.503 | 99.35 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -104.1534121093 2 ^1Ag -104.1173812517 3 ^1Ag -104.0315774548 1 ^3Ag -104.2388530283 2 ^3Ag -104.1500409224 3 ^3Ag -104.0531550088 1 ^1B3u -104.1929508447 2 ^1B3u -104.1456356629 3 ^1B3u -103.6683821691 1 ^3B3u -104.2355376673 2 ^3B3u -104.1869838637 3 ^3B3u -103.7276447284 1 ^1B2u -104.1929508446 2 ^1B2u -104.1456356628 3 ^1B2u -103.6683821694 1 ^3B2u -104.2355376672 2 ^3B2u -104.1869838636 3 ^3B2u -103.7276447283 1 ^1B1g -103.6836370196 2 ^1B1g -103.6790082980 3 ^1B1g -103.6351027966 1 ^3B1g -103.6963333163 2 ^3B1g -103.6778762175 3 ^3B1g -103.6399219958 1 ^1B1u -104.1662575663 2 ^1B1u -104.1428283563 3 ^1B1u -104.0345943533 1 ^3B1u -104.2361612257 2 ^3B1u -104.1465231887 3 ^3B1u -104.0499771378 1 ^1B2g -104.2065709201 2 ^1B2g -104.1711187976 3 ^1B2g -103.7010809169 1 ^3B2g -104.2317905435 2 ^3B2g -104.1811209481 3 ^3B2g -103.7334680732 1 ^1B3g -104.2065709200 2 ^1B3g -104.1711187976 3 ^1B3g -103.7010809167 1 ^3B3g -104.2317905434 2 ^3B3g -104.1811209480 3 ^3B3g -103.7334680730 1 ^1Au -103.6742794339 2 ^1Au -103.6728978247 3 ^1Au -103.6175202576 1 ^3Au -103.6973831144 2 ^3Au -103.6721218996 3 ^3Au -103.6315512924 Total SCF energy: -104.5016480920 Total RSTAR energy: -104.7950183588 Total CCSD energy: -104.8068569304 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6427585 | 17.49035 | 141069.174 | 96.01 | | ^1Ag | 2 | 0.6761417 | 18.39875 | 148395.940 | 96.29 | | ^1Ag | 3 | 0.7653676 | 20.82671 | 167978.775 | 95.21 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5556973 | 15.12129 | 121961.452 | 99.32 | | ^3Ag | 2 | 0.6459179 | 17.57632 | 141762.593 | 98.73 | | ^3Ag | 3 | 0.7432285 | 20.22428 | 163119.795 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6007233 | 16.34651 | 131843.513 | 95.47 | | ^1B3u | 2 | 0.6483595 | 17.64276 | 142298.457 | 96.46 | | ^1B3u | 3 | 1.1235530 | 30.57343 | 246591.369 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5575765 | 15.17243 | 122373.888 | 99.15 | | ^3B3u | 2 | 0.6077253 | 16.53705 | 133380.294 | 98.81 | | ^3B3u | 3 | 1.0633876 | 28.93625 | 233386.604 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6007233 | 16.34651 | 131843.513 | 95.47 | | ^1B2u | 2 | 0.6483595 | 17.64276 | 142298.457 | 96.46 | | ^1B2u | 3 | 1.1235530 | 30.57343 | 246591.369 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5575765 | 15.17243 | 122373.888 | 99.15 | | ^3B2u | 2 | 0.6077253 | 16.53705 | 133380.294 | 98.81 | | ^3B2u | 3 | 1.0633876 | 28.93625 | 233386.604 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1092979 | 30.18553 | 243462.749 | 95.74 | | ^1B1g | 2 | 1.1128776 | 30.28294 | 244248.391 | 95.69 | | ^1B1g | 3 | 1.1498942 | 31.29021 | 252372.605 | 95.06 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0959198 | 29.82150 | 240526.601 | 98.66 | | ^3B1g | 2 | 1.1140639 | 30.31522 | 244508.761 | 98.53 | | ^3B1g | 3 | 1.1468535 | 31.20747 | 251705.257 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6259026 | 17.03168 | 137369.746 | 95.61 | | ^1B1u | 2 | 0.6539736 | 17.79553 | 143530.624 | 95.26 | | ^1B1u | 3 | 0.7603121 | 20.68914 | 166869.212 | 96.12 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5585125 | 15.19790 | 122579.335 | 99.41 | | ^3B1u | 2 | 0.6495974 | 17.67645 | 142570.154 | 98.69 | | ^3B1u | 3 | 0.7457535 | 20.29299 | 163673.982 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5859289 | 15.94394 | 128596.538 | 95.99 | | ^1B2g | 2 | 0.6244867 | 16.99315 | 137058.982 | 96.22 | | ^1B2g | 3 | 1.0921466 | 29.71882 | 239698.475 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5620021 | 15.29286 | 123345.209 | 99.10 | | ^3B2g | 2 | 0.6130821 | 16.68281 | 134555.961 | 98.89 | | ^3B2g | 3 | 1.0583129 | 28.79816 | 232272.821 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5859289 | 15.94394 | 128596.538 | 95.99 | | ^1B3g | 2 | 0.6244867 | 16.99315 | 137058.982 | 96.22 | | ^1B3g | 3 | 1.0921466 | 29.71882 | 239698.475 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5620021 | 15.29286 | 123345.209 | 99.10 | | ^3B3g | 2 | 0.6130821 | 16.68281 | 134555.961 | 98.89 | | ^3B3g | 3 | 1.0583129 | 28.79816 | 232272.821 | 98.54 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1187291 | 30.44217 | 245532.665 | 95.40 | | ^1Au | 2 | 1.1226439 | 30.54870 | 246391.862 | 96.34 | | ^1Au | 3 | 1.1702282 | 31.84353 | 256835.400 | 95.65 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0977303 | 29.87076 | 240923.946 | 98.95 | | ^3Au | 2 | 1.1204358 | 30.48861 | 245907.236 | 98.49 | | ^3Au | 3 | 1.1568566 | 31.47967 | 253900.683 | 98.74 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -104.1640984723 2 ^1Ag -104.1307152708 3 ^1Ag -104.0414893075 1 ^3Ag -104.2511596622 2 ^3Ag -104.1609390227 3 ^3Ag -104.0636284502 1 ^1B3u -104.2061336778 2 ^1B3u -104.1584974470 3 ^1B3u -103.6833039736 1 ^3B3u -104.2492804674 2 ^3B3u -104.1991315907 3 ^3B3u -103.7434693072 1 ^1B2u -104.2061336777 2 ^1B2u -104.1584974470 3 ^1B2u -103.6833039735 1 ^3B2u -104.2492804674 2 ^3B2u -104.1991315907 3 ^3B2u -103.7434693072 1 ^1B1g -103.6975590132 2 ^1B1g -103.6939793665 3 ^1B1g -103.6569627237 1 ^3B1g -103.7109370879 2 ^3B1g -103.6927930327 3 ^3B1g -103.6600033863 1 ^1B1u -104.1809543086 2 ^1B1u -104.1528832843 3 ^1B1u -104.0465448524 1 ^3B1u -104.2483443811 2 ^3B1u -104.1572595054 3 ^3B1u -104.0611033913 1 ^1B2g -104.2209279855 2 ^1B2g -104.1823702531 3 ^1B2g -103.7147103089 1 ^3B2g -104.2448548029 2 ^3B2g -104.1937748547 3 ^3B2g -103.7485440802 1 ^1B3g -104.2209279854 2 ^1B3g -104.1823702531 3 ^1B3g -103.7147103088 1 ^3B3g -104.2448548029 2 ^3B3g -104.1937748546 3 ^3B3g -103.7485440801 1 ^1Au -103.6881277830 2 ^1Au -103.6842129926 3 ^1Au -103.6366287335 1 ^3Au -103.7091266498 2 ^3Au -103.6864211099 3 ^3Au -103.6500002888 Total SCF energy: -104.5016480920 Total RSTAR energy: -104.8068569304 Total CC3 energy: -104.8139702424 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6408024 | 17.43712 | 140639.864 | 94.97 | | ^1Ag | 2 | 0.6755177 | 18.38177 | 148258.996 | 95.57 | | ^1Ag | 3 | 0.7631842 | 20.76730 | 167499.563 | 93.89 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5564449 | 15.14164 | 122125.535 | 99.17 | | ^3Ag | 2 | 0.6455503 | 17.56632 | 141681.918 | 98.40 | | ^3Ag | 3 | 0.7422176 | 20.19677 | 162897.943 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5996796 | 16.31811 | 131614.463 | 94.33 | | ^1B3u | 2 | 0.6487574 | 17.65359 | 142385.798 | 95.76 | | ^1B3u | 3 | 1.1209226 | 30.50185 | 246014.067 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5587985 | 15.20568 | 122642.083 | 98.98 | | ^3B3u | 2 | 0.6073594 | 16.52709 | 133299.980 | 98.51 | | ^3B3u | 3 | 1.0605718 | 28.85963 | 232768.612 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5996796 | 16.31811 | 131614.463 | 94.33 | | ^1B2u | 2 | 0.6487574 | 17.65359 | 142385.798 | 95.76 | | ^1B2u | 3 | 1.1209226 | 30.50185 | 246014.067 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5587985 | 15.20568 | 122642.083 | 98.98 | | ^3B2u | 2 | 0.6073594 | 16.52709 | 133299.980 | 98.51 | | ^3B2u | 3 | 1.0605718 | 28.85963 | 232768.612 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1074924 | 30.13640 | 243066.483 | 94.31 | | ^1B1g | 2 | 1.1113051 | 30.24015 | 243903.278 | 94.20 | | ^1B1g | 3 | 1.1459373 | 31.18254 | 251504.163 | 90.25 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0948394 | 29.79210 | 240289.475 | 98.14 | | ^3B1g | 2 | 1.1122542 | 30.26598 | 244111.583 | 97.94 | | ^3B1g | 3 | 1.1453798 | 31.16737 | 251381.808 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6248170 | 17.00214 | 137131.479 | 94.79 | | ^1B1u | 2 | 0.6524213 | 17.75329 | 143189.922 | 94.05 | | ^1B1u | 3 | 0.7600579 | 20.68223 | 166813.435 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5595040 | 15.22488 | 122796.942 | 99.30 | | ^3B1u | 2 | 0.6491235 | 17.66355 | 142466.143 | 98.33 | | ^3B1u | 3 | 0.7456889 | 20.29123 | 163659.799 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5860708 | 15.94780 | 128627.672 | 95.21 | | ^1B2g | 2 | 0.6240039 | 16.98001 | 136953.014 | 95.29 | | ^1B2g | 3 | 1.0881323 | 29.60959 | 238817.430 | 93.04 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5627687 | 15.31372 | 123513.450 | 98.91 | | ^3B2g | 2 | 0.6131313 | 16.68415 | 134566.764 | 98.64 | | ^3B2g | 3 | 1.0541824 | 28.68576 | 231366.286 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5860708 | 15.94780 | 128627.672 | 95.21 | | ^1B3g | 2 | 0.6240039 | 16.98001 | 136953.014 | 95.29 | | ^1B3g | 3 | 1.0881323 | 29.60959 | 238817.430 | 93.04 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5627687 | 15.31372 | 123513.450 | 98.91 | | ^3B3g | 2 | 0.6131313 | 16.68415 | 134566.764 | 98.64 | | ^3B3g | 3 | 1.0541824 | 28.68576 | 231366.286 | 97.70 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1168764 | 30.39175 | 245126.036 | 93.64 | | ^1Au | 2 | 1.1215124 | 30.51791 | 246143.520 | 95.23 | | ^1Au | 3 | 1.1679566 | 31.78172 | 256336.844 | 92.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0977443 | 29.87114 | 240927.026 | 98.57 | | ^3Au | 2 | 1.1181708 | 30.42697 | 245410.118 | 97.76 | | ^3Au | 3 | 1.1524798 | 31.36057 | 252940.074 | 95.34 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -104.1731678684 2 ^1Ag -104.1384525454 3 ^1Ag -104.0507860730 1 ^3Ag -104.2575253550 2 ^3Ag -104.1684199201 3 ^3Ag -104.0717525939 1 ^1B3u -104.2142906216 2 ^1B3u -104.1652128065 3 ^1B3u -103.6930476650 1 ^3B3u -104.2551717919 2 ^3B3u -104.2066108380 3 ^3B3u -103.7533983999 1 ^1B2u -104.2142906216 2 ^1B2u -104.1652128065 3 ^1B2u -103.6930476650 1 ^3B2u -104.2551717919 2 ^3B2u -104.2066108380 3 ^3B2u -103.7533983999 1 ^1B1g -103.7064778454 2 ^1B1g -103.7026651289 3 ^1B1g -103.6680329489 1 ^3B1g -103.7191308273 2 ^3B1g -103.7017160207 3 ^3B1g -103.6685904388 1 ^1B1u -104.1891532434 2 ^1B1u -104.1615489461 3 ^1B1u -104.0539122998 1 ^3B1u -104.2544662001 2 ^3B1u -104.1648467248 3 ^3B1u -104.0682813237 1 ^1B2g -104.2278994426 2 ^1B2g -104.1899663888 3 ^1B2g -103.7258379569 1 ^3B2g -104.2512015514 2 ^3B2g -104.2008389446 3 ^3B2g -103.7597878659 1 ^1B3g -104.2278994426 2 ^1B3g -104.1899663888 3 ^1B3g -103.7258379569 1 ^3B3g -104.2512015514 2 ^3B3g -104.2008389446 3 ^3B3g -103.7597878659 1 ^1Au -103.6970938334 2 ^1Au -103.6924578327 3 ^1Au -103.6460136348 1 ^3Au -103.7162259310 2 ^3Au -103.6957994605 3 ^3Au -103.6614904543 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4907.341 1057.248 Date and time (Linux) : Wed Oct 9 09:34:27 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 21 minutes 48 seconds Total wall time used in DALTON: 17 minutes 37 seconds Date and time (Linux) : Wed Oct 9 09:34:27 2019 Host name : nazare020.cluster