************************************************************************ *************** 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 09:17:33 2019 Host name : nazare024.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 1.200 ******************************************************************* *********** 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 0.60000000 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 0.6000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000 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: 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.823307 0.000000 1.000000 0.000000 IC 2.823307 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179002.48 MHz ( 5.970880 cm-1) @ Nuclear repulsion energy : 40.833333333333 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: 0.35 seconds Total wall time used in HERMIT: 0.11 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 -16.032202 -1.436951 -0.278945 Huckel EHT eigenvalues for symmetry : 2 -0.759266 Huckel EHT eigenvalues for symmetry : 3 -0.759266 Huckel EHT eigenvalues for symmetry : 5 -15.709342 -0.763973 -0.056188 Huckel EHT eigenvalues for symmetry : 6 -0.258134 Huckel EHT eigenvalues for symmetry : 7 -0.258134 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:17:33 2019 Host name : nazare024.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 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -105.829244089 5.85D+00 -1.06D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.943383 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.835231531 1.79D+00 -1.01D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.891341 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.924461383 2.38D-01 -8.92D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.913570 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.929257292 5.98D-02 -4.80D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914144 @ MULPOP N _1 -0.00; N _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.929613100 5.66D-03 -3.56D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914247 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -106.929616248 8.96D-04 -3.15D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914270 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -106.929616312 8.16D-05 -6.36D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914265 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -106.929616312 6.21D-06 -6.02D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914266 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -106.929616312 7.07D-07 -3.61D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -106.929616312284 7.07D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.69422701 -1.61093033 -0.65581446 0.43464694 0.50885620 1.07210168 1.51174972 1.98871702 3.52061771 4.02640901 4.50212750 5.05267486 6.08906563 8.33523600 11.92367293 14.38024301 2 B3u -0.95308987 0.43280696 1.62122296 2.21357086 3.84611371 4.46445552 5.22897259 6.89488740 3 B2u -0.95308987 0.43280696 1.62122296 2.21357086 3.84611371 4.46445552 5.22897259 6.89488740 4 B1g 1.07210168 4.02640901 5.05267486 5 B1u -15.51077169 -0.59393233 0.42701569 0.84647673 1.66842453 1.70777705 2.10496917 3.90094449 4.59626958 4.72716060 5.90615706 6.86831087 7.10019346 12.14866657 12.94814494 55.45893817 6 B2g 0.39083499 0.92781041 2.02860482 3.87807281 4.95011198 5.06589351 7.03420530 10.66948737 7 B3g 0.39083499 0.92781041 2.02860482 3.87807281 4.95011198 5.06589351 7.03420530 10.66948737 8 Au 1.66842453 4.59626958 7.10019346 E(LUMO) : 0.39083499 au (symmetry 7) - E(HOMO) : -0.59393233 au (symmetry 5) ------------------------------------------ gap : 0.98476732 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.139 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -106.929616312284 @ Nuclear repulsion: 40.833333333333 @ Electronic energy: -147.762949645618 @ Final gradient norm: 0.000000706780 Date and time (Linux) : Wed Oct 9 09:17:33 2019 Host name : nazare024.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 0.7054 -0.0576 0.0113 -0.1110 -0.0588 0.0000 -0.0481 2 N :s 0.0342 0.8071 0.0393 -0.1634 -0.3223 0.0000 -0.6246 3 N :s -0.0079 -0.0974 0.0603 0.4661 -0.5215 -0.0000 1.5989 4 N :s -0.0141 -0.2246 0.2686 -1.8818 0.6129 -0.0000 -1.1755 5 N :pz -0.0347 -0.6929 0.9478 0.2864 0.1850 0.0000 0.4484 6 N :pz 0.0338 0.4074 -0.3605 -0.0191 0.0561 -0.0000 0.0180 7 N :pz 0.0114 0.2274 -0.1764 -0.2302 -2.2873 -0.0000 1.7669 8 N :dxx -0.0036 -0.0102 0.0145 0.0661 -0.0272 0.0032 0.1335 9 N :dyy -0.0036 -0.0102 0.0145 0.0661 -0.0272 -0.0032 0.1335 10 N :dzz 0.0030 0.0190 -0.0167 0.0610 -0.0025 -0.0000 -0.0266 11 N :dxx -0.0007 -0.0157 0.0059 0.3497 -0.2516 0.2684 0.8190 12 N :dyy -0.0007 -0.0157 0.0059 0.3497 -0.2516 -0.2684 0.8190 13 N :dzz -0.0040 -0.0546 0.0350 0.5163 0.0756 0.0000 -0.4734 14 N :fxxz -0.0007 -0.0154 0.0112 -0.0109 -0.0147 -0.0008 0.0055 15 N :fyyz -0.0007 -0.0154 0.0112 -0.0109 -0.0147 0.0008 0.0055 16 N :fzzz -0.0025 -0.0193 0.0175 -0.0176 -0.0598 0.0000 0.1403 Orbital 8 9 10 11 12 13 1 N :s -0.5975 0.0221 -0.0000 0.0499 0.0000 1.5334 2 N :s -2.6532 -0.3040 -0.0000 0.2600 0.0000 4.7318 3 N :s -0.0157 -2.3485 0.0000 -1.6853 0.0000 -2.1992 4 N :s -0.3239 0.8913 0.0000 -0.0735 -0.0000 -0.5093 5 N :pz -1.2479 1.7887 -0.0000 -0.6060 -0.0000 1.2313 6 N :pz 1.1332 -4.2987 0.0000 1.3112 0.0000 -5.6727 7 N :pz -0.3566 -1.7710 0.0000 -0.4915 -0.0000 -0.3499 8 N :dxx 0.0598 -0.1332 0.2510 0.0753 -0.3101 -0.3118 9 N :dyy 0.0598 -0.1332 -0.2510 0.0753 0.3101 -0.3118 10 N :dzz 0.1900 -0.1190 0.0000 0.1488 0.0000 -0.7116 11 N :dxx 0.3915 -0.6801 -0.1587 -0.1741 0.0896 -0.8079 12 N :dyy 0.3915 -0.6801 0.1587 -0.1741 -0.0896 -0.8079 13 N :dzz 1.1123 1.3553 -0.0000 0.4638 -0.0000 -0.0578 14 N :fxxz -0.1059 0.0658 -0.1726 0.0251 -0.3017 0.6647 15 N :fyyz -0.1059 0.0658 0.1726 0.0251 0.3017 0.6647 16 N :fzzz -0.2080 -0.0568 -0.0000 -0.5547 -0.0000 0.6041 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.8073 -0.1002 -0.2973 -2.3255 -0.0000 -0.1188 -0.2688 2 N :px -0.1398 -0.8021 1.2318 3.8788 0.0000 1.3350 3.6898 3 N :px -0.1940 0.7779 -0.2012 0.2406 -0.0000 -0.1616 -0.3095 4 N :dxz -0.0446 0.0296 -0.0118 0.0841 -0.0000 -0.6685 0.1545 5 N :dxz -0.0257 -0.0168 1.0424 -0.2216 0.0000 0.7953 -0.2210 6 N :fxxx -0.0004 0.0610 -0.0402 -0.2791 -0.1197 -0.0768 -0.6037 7 N :fxyy -0.0004 0.0610 -0.0402 -0.2791 0.3590 -0.0768 -0.6037 8 N :fxzz 0.0057 0.0782 -0.1366 -0.3990 -0.0000 -0.4800 -0.5281 Orbital 8 1 N :px 2.8658 2 N :px -2.4832 3 N :px -0.8619 4 N :dxz 0.2119 5 N :dxz 0.6721 6 N :fxxx 0.3447 7 N :fxyy 0.3447 8 N :fxzz -0.6501 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.8073 -0.1002 -0.2973 -2.3255 -0.0000 -0.1188 -0.2688 2 N :py -0.1398 -0.8021 1.2318 3.8788 0.0000 1.3350 3.6898 3 N :py -0.1940 0.7779 -0.2012 0.2406 -0.0000 -0.1616 -0.3095 4 N :dyz -0.0446 0.0296 -0.0118 0.0841 0.0000 -0.6685 0.1545 5 N :dyz -0.0257 -0.0168 1.0424 -0.2216 -0.0000 0.7953 -0.2210 6 N :fxxy -0.0004 0.0610 -0.0402 -0.2791 0.3590 -0.0768 -0.6037 7 N :fyyy -0.0004 0.0610 -0.0402 -0.2791 -0.1197 -0.0768 -0.6037 8 N :fyzz 0.0057 0.0782 -0.1366 -0.3990 -0.0000 -0.4800 -0.5281 Orbital 8 1 N :py 2.8658 2 N :py -2.4832 3 N :py -0.8619 4 N :dyz 0.2119 5 N :dyz 0.6721 6 N :fxxy 0.3447 7 N :fyyy 0.3447 8 N :fyzz -0.6501 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0065 -0.5019 0.6203 2 N :dxy 0.5367 0.3174 -0.1791 3 N :fxyz -0.0017 0.3451 0.6034 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7072 -0.0001 0.0095 0.1104 0.0000 -0.0252 0.2500 2 N :s -0.0103 0.5554 0.2857 0.1999 0.0000 -0.4323 1.4288 3 N :s 0.0130 -0.0124 -0.0819 -1.0487 0.0000 -0.0559 -2.4788 4 N :s -0.0030 -0.1522 28.7136 56.7562 0.0000 19.6216 41.1664 5 N :pz -0.0214 0.4050 0.1201 -0.2094 -0.0000 -0.2664 0.4537 6 N :pz 0.0180 -0.0269 0.0666 -1.1385 -0.0000 1.1935 0.5064 7 N :pz 0.0079 0.0633 -7.8397 -12.7539 -0.0000 -4.8530 -8.7504 8 N :dxx -0.0004 0.0015 0.0086 -0.0990 -0.0130 0.0292 -0.1923 9 N :dyy -0.0004 0.0015 0.0086 -0.0990 0.0130 0.0292 -0.1923 10 N :dzz 0.0019 0.0007 -0.0299 -0.1140 -0.0000 -0.0712 -0.3116 11 N :dxx 0.0008 0.0090 -0.1961 -1.1664 -0.7554 -0.4924 -2.2913 12 N :dyy 0.0008 0.0090 -0.1961 -1.1664 0.7554 -0.4924 -2.2913 13 N :dzz 0.0009 0.0029 0.0020 -0.8580 0.0000 0.4804 -1.7178 14 N :fxxz -0.0010 0.0022 -0.0309 -0.0228 0.0911 -0.1282 -0.1504 15 N :fyyz -0.0010 0.0022 -0.0309 -0.0228 -0.0911 -0.1282 -0.1504 16 N :fzzz -0.0011 0.0015 -0.0378 -0.0097 0.0000 -0.1405 -0.0850 Orbital 8 9 10 11 12 1 N :s -0.1459 -0.0000 0.3161 -0.1179 0.1334 2 N :s -0.8523 -0.0000 0.4747 -0.0618 0.0645 3 N :s 2.8367 -0.0000 -5.7510 -2.1247 -5.6647 4 N :s -23.0735 -0.0000 17.0234 -8.9360 20.3993 5 N :pz 1.7956 0.0000 -0.7968 -0.1302 0.8261 6 N :pz -6.1015 0.0000 5.5736 3.6601 10.8919 7 N :pz 4.4973 0.0000 -2.7472 2.1037 -4.4719 8 N :dxx -0.1008 -0.1084 -0.4091 0.2028 -0.1230 9 N :dyy -0.1008 0.1084 -0.4091 0.2028 -0.1230 10 N :dzz 0.8606 0.0000 -0.7287 -0.2720 -1.2383 11 N :dxx 1.7670 0.6223 -2.0006 0.1704 -2.3532 12 N :dyy 1.7670 -0.6223 -2.0006 0.1704 -2.3532 13 N :dzz 1.1705 -0.0000 -2.5655 -0.6776 -2.3909 14 N :fxxz 0.6628 -0.5150 -0.4906 -1.1147 -1.5238 15 N :fyyz 0.6628 0.5150 -0.4906 -1.1147 -1.5238 16 N :fzzz 0.5453 -0.0000 -0.1138 -0.0638 -1.2124 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.3521 -0.5645 -0.6331 -2.8363 -0.0000 0.8722 -1.4306 2 N :px 0.4412 1.0365 -6.6174 12.0204 0.0000 2.9914 16.6068 3 N :px 2.0543 2.5338 -1.8967 1.6281 0.0000 0.7106 0.5812 4 N :dxz -0.0009 -0.0821 0.2651 -0.7642 0.0000 0.0000 -1.5343 5 N :dxz -0.3633 -1.1857 3.8047 -3.7698 -0.0000 -1.9379 -4.0381 6 N :fxxx 0.0034 0.0015 0.1066 -0.3461 -0.1956 -0.1156 -1.1424 7 N :fxyy 0.0034 0.0015 0.1066 -0.3461 0.5867 -0.1156 -1.1424 8 N :fxzz 0.0285 0.0813 -0.1433 0.1186 0.0000 0.6245 -0.2967 Orbital 8 1 N :px 5.9347 2 N :px -9.7906 3 N :px -1.2407 4 N :dxz -1.6738 5 N :dxz 0.5743 6 N :fxxx 0.8202 7 N :fxyy 0.8202 8 N :fxzz 1.2783 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.3521 -0.5645 -0.6331 -2.8363 -0.0000 0.8722 -1.4306 2 N :py 0.4412 1.0365 -6.6174 12.0204 -0.0000 2.9914 16.6068 3 N :py 2.0543 2.5338 -1.8967 1.6281 -0.0000 0.7106 0.5812 4 N :dyz -0.0009 -0.0821 0.2651 -0.7642 0.0000 0.0000 -1.5343 5 N :dyz -0.3633 -1.1857 3.8047 -3.7698 0.0000 -1.9379 -4.0381 6 N :fxxy 0.0034 0.0015 0.1066 -0.3461 0.5867 -0.1156 -1.1424 7 N :fyyy 0.0034 0.0015 0.1066 -0.3461 -0.1956 -0.1156 -1.1424 8 N :fyzz 0.0285 0.0813 -0.1433 0.1186 -0.0000 0.6245 -0.2967 Orbital 8 1 N :py 5.9347 2 N :py -9.7906 3 N :py -1.2407 4 N :dyz -1.6738 5 N :dyz 0.5743 6 N :fxxy 0.8202 7 N :fyyy 0.8202 8 N :fyzz 1.2783 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0259 0.2168 1.3139 2 N :dxy 1.5109 -1.2447 0.6328 3 N :fxyz -0.1822 1.0300 -1.3743 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 09:17:33 2019 Host name : nazare024.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6942 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5108 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 : -107.2271138242788879 Iter. 1: Coupled cluster CC2 energy : -107.2271059683394157 Iter. 2: Coupled cluster CC2 energy : -107.2280565642420669 Iter. 3: Coupled cluster CC2 energy : -107.2281102819301992 Iter. 4: Coupled cluster CC2 energy : -107.2280919465810314 Iter. 5: Coupled cluster CC2 energy : -107.2280923283597787 Iter. 6: Coupled cluster CC2 energy : -107.2280928980579375 Iter. 7: Coupled cluster CC2 energy : -107.2280928957058421 CC2 energy converged to within 0.10D-07 is -107.228092895706 Final 2-norm of the CC vector function: 2.17082026D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9296163123 Total MP2 energy: -107.2271138243 Total CC2 energy: -107.2280928957 +--------------------------------------------+ ! 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 0.7145198353 19.4430737653 2 0.7395834695 20.1250899450 3 0.8146719663 22.1683518802 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.513573060359235 @@ 1 2 -106.488509426165166 @@ 1 3 -106.413420929399450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7954 % Double Excitation Contribution : 3.2046 % ||T1||/||T2|| : 5.4959 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 | | -0.399200 | | 1 1 | 2 2 | 15 | | 0.249016 | | 5 5 | 1 1 | 41 | | 0.857993 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051066 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.037420 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.041516 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.037420 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.041516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8230 % Double Excitation Contribution : 3.1770 % ||T1||/||T2|| : 5.5206 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 | | 0.883852 | | 5 5 | 1 1 | 41 | | 0.401009 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.053590 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.063582 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.035720 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.035720 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.039387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0180 % Double Excitation Contribution : 3.9820 % ||T1||/||T2|| : 4.9105 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 | | 0.935297 | | 5 5 | 1 1 | 41 | | -0.213799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.074247 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.050476 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.046739 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.043477 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.045598 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.043477 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.045598 | | 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.039946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195978 Printed all double excitations greater than 0.039910 -------------------------- 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 0.6276228480 17.0784864559 2 0.7069677306 19.2375705405 3 0.7983545584 21.7243326244 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.600470047704803 @@ 1 2 -106.521125165139580 @@ 1 3 -106.429738337305068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5025 % Double Excitation Contribution (+/-): 0.1659 % / 0.3316 % ||T1||/||T2|| : 14.1424 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 | | 0.649170 | | 5 5 | 1 1 | 41 | | 0.712346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.002866 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.003900 | | 1 1 1 1 | 1 1 2 1 | 14 1 | (-) 92 | -0.004575 | | 1 1 1 1 | 2 1 2 1 | 15 1 | (-) 106 | -0.003807 | | 1 1 1 1 | 4 1 2 1 | 17 1 | (-) 137 | -0.003790 | | 1 1 1 1 | 5 1 2 1 | 18 1 | (+) 154 | 0.003893 | | 1 1 1 1 | 6 1 2 1 | 19 1 | (-) 172 | -0.003236 | | 1 1 1 1 | 1 2 2 1 | 14 2 | (-) 93 | 0.003460 | | 1 1 1 1 | 1 4 2 1 | 14 4 | (-) 95 | 0.005053 | | 1 1 1 1 | 5 1 2 2 | 18 14 | (-) 167 | -0.009487 | | 1 1 1 1 | 5 2 2 2 | 18 15 | (-) 168 | -0.003703 | | 2 1 2 1 | 1 1 1 1 | 27 1 | (+) 352 | 0.003892 | | 2 1 2 1 | 1 1 1 1 | 27 1 | (-) 352 | 0.004785 | | 2 1 2 1 | 3 1 1 1 | 29 1 | (-) 407 | 0.003799 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.011569 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.010388 | | 2 1 2 1 | 3 1 1 2 | 29 14 | (+) 420 | -0.005780 | | 2 1 2 1 | 3 1 1 2 | 29 14 | (-) 420 | -0.005961 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.005340 | | 2 1 2 1 | 1 3 1 2 | 27 16 | (+) 367 | -0.003173 | | 3 1 3 1 | 1 1 1 1 | 34 1 | (+) 562 | 0.003892 | | 3 1 3 1 | 1 1 1 1 | 34 1 | (-) 562 | 0.004785 | | 3 1 3 1 | 3 1 1 1 | 36 1 | (-) 631 | 0.003799 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.011569 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.010388 | | 3 1 3 1 | 3 1 1 2 | 36 14 | (+) 644 | -0.005780 | | 3 1 3 1 | 3 1 1 2 | 36 14 | (-) 644 | -0.005961 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.005340 | | 3 1 3 1 | 1 3 1 2 | 34 16 | (+) 577 | 0.003173 | | 5 1 5 1 | 1 1 1 1 | 41 1 | (+) 821 | -0.003630 | | 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | -0.004358 | | 5 1 5 1 | 4 1 1 1 | 44 1 | (+) 947 | 0.003409 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.012034 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.005545 | | 5 1 5 1 | 2 1 1 2 | 42 14 | (+) 875 | -0.004052 | | 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.009210 | | 5 1 5 1 | 5 1 1 2 | 45 14 | (-) 1004 | 0.007977 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | 0.009032 | | 5 1 5 1 | 2 2 1 2 | 42 15 | (-) 876 | -0.003280 | | 5 1 5 1 | 1 4 1 2 | 41 17 | (+) 837 | 0.004836 | | 5 1 5 1 | 1 5 1 2 | 41 18 | (-) 838 | 0.008788 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | -0.010329 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (-) 847 | 0.008614 | | 5 2 5 2 | 1 3 1 1 | 41 29 | (+) 849 | -0.003482 | | 5 2 5 2 | 1 3 1 1 | 41 29 | (-) 849 | 0.003703 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | -0.010329 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (-) 854 | 0.008614 | | 5 3 5 3 | 1 3 1 1 | 41 36 | (+) 856 | -0.003482 | | 5 3 5 3 | 1 3 1 1 | 41 36 | (-) 856 | 0.003703 | | 5 5 5 5 | 2 1 1 1 | 42 41 | (-) 902 | -0.010282 | | 5 5 5 5 | 4 1 1 1 | 44 41 | (-) 987 | -0.003054 | | 5 5 5 5 | 5 1 1 1 | 45 41 | (-) 1031 | 0.007455 | | 1 2 2 1 | 3 1 1 2 | 17 8 | (-) 1629 | 0.003397 | | 4 2 3 1 | 1 1 1 2 | 28 8 | (+) 1871 | 0.003173 | | 4 2 3 1 | 1 1 1 2 | 28 8 | (-) 1871 | 0.003397 | | 6 2 5 1 | 1 1 1 2 | 31 8 | (+) 1958 | 0.004939 | | 6 2 5 1 | 1 1 1 2 | 31 8 | (-) 1958 | 0.004770 | | 6 2 5 1 | 2 1 1 2 | 32 8 | (-) 1989 | -0.004450 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.003789 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.005526 | | 6 1 5 2 | 2 1 1 1 | 32 15 | (+) 1996 | 0.005364 | | 6 1 5 2 | 2 1 1 1 | 32 15 | (-) 1996 | -0.004397 | | 6 1 5 2 | 3 1 1 1 | 33 15 | (+) 2028 | 0.002998 | | 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | 0.002872 | | 6 6 5 5 | 2 1 1 1 | 32 31 | (-) 2012 | -0.003895 | | 4 3 2 1 | 1 1 1 2 | 15 8 | (+) 2339 | 0.003173 | | 4 3 2 1 | 1 1 1 2 | 15 8 | (-) 2339 | 0.003397 | | 1 3 3 1 | 3 1 1 2 | 20 8 | (-) 2424 | -0.003397 | | 7 3 5 1 | 1 1 1 2 | 31 8 | (+) 2699 | 0.004939 | | 7 3 5 1 | 1 1 1 2 | 31 8 | (-) 2699 | 0.004770 | | 7 3 5 1 | 2 1 1 2 | 32 8 | (-) 2730 | -0.004450 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.003789 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.005526 | | 7 1 5 3 | 2 1 1 1 | 32 18 | (+) 2740 | 0.005364 | | 7 1 5 3 | 2 1 1 1 | 32 18 | (-) 2740 | -0.004397 | | 7 1 5 3 | 3 1 1 1 | 33 18 | (+) 2772 | 0.002998 | | 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | 0.002872 | | 7 7 5 5 | 2 1 1 1 | 32 31 | (-) 2753 | -0.003895 | | 5 5 1 1 | 6 1 2 1 | 20 1 | (+) 3434 | 0.003032 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 3378 | -0.006305 | | 5 5 1 1 | 5 1 2 2 | 19 15 | (-) 3429 | 0.005568 | | 5 5 1 1 | 6 1 2 2 | 20 15 | (-) 3448 | 0.004389 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.003690 | | 6 5 2 1 | 2 1 1 1 | 30 1 | (-) 3679 | -0.004755 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.004074 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.008029 | | 6 5 2 1 | 2 1 1 2 | 30 15 | (+) 3693 | -0.006724 | | 6 5 2 1 | 2 1 1 2 | 30 15 | (-) 3693 | -0.010171 | | 6 5 2 1 | 3 1 1 2 | 31 15 | (+) 3723 | -0.003628 | | 6 5 2 1 | 3 1 1 2 | 31 15 | (-) 3723 | -0.003602 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.003690 | | 7 5 3 1 | 2 1 1 1 | 38 1 | (-) 3947 | -0.004755 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.004074 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.008029 | | 7 5 3 1 | 2 1 1 2 | 38 15 | (+) 3961 | -0.006724 | | 7 5 3 1 | 2 1 1 2 | 38 15 | (-) 3961 | -0.010171 | | 7 5 3 1 | 3 1 1 2 | 39 15 | (+) 3999 | -0.003628 | | 7 5 3 1 | 3 1 1 2 | 39 15 | (-) 3999 | -0.003602 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.005452 | | 1 5 5 1 | 2 1 1 2 | 46 15 | (-) 4293 | -0.004546 | | 1 5 5 1 | 4 1 1 2 | 48 15 | (-) 4386 | -0.004793 | | 1 5 5 1 | 5 1 1 2 | 49 15 | (-) 4434 | -0.004609 | | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.005501 | | 1 5 5 1 | 1 5 1 2 | 45 19 | (-) 4252 | -0.005643 | | 1 5 5 1 | 1 6 1 2 | 45 20 | (-) 4253 | -0.004243 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.006955 | | 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.008817 | | 1 6 5 2 | 1 3 1 1 | 45 31 | (-) 4264 | 0.003021 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.006955 | | 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.008817 | | 1 7 5 3 | 1 3 1 1 | 45 39 | (-) 4272 | 0.003021 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.003890 | | 1 1 5 5 | 4 1 1 1 | 48 45 | (-) 4416 | -0.004781 | | 1 1 5 5 | 5 1 1 1 | 49 45 | (-) 4464 | -0.004553 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.004767 | | 5 6 2 1 | 1 2 1 2 | 17 10 | (-) 5042 | 0.004895 | | 2 5 5 2 | 2 1 1 1 | 35 17 | (-) 5508 | 0.003263 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.004767 | | 5 7 3 1 | 1 2 1 2 | 20 10 | (-) 5916 | 0.004895 | | 3 5 5 3 | 2 1 1 1 | 35 20 | (-) 6331 | 0.003263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.002821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7622 % Double Excitation Contribution (+/-): 0.3647 % / 0.8732 % ||T1||/||T2|| : 8.9324 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 | | 0.726460 | | 1 1 | 2 2 | 15 | | -0.341421 | | 5 5 | 1 1 | 41 | | -0.577962 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.031526 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.024191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6610 % Double Excitation Contribution (+/-): 0.3828 % / 0.9562 % ||T1||/||T2|| : 8.5838 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 | | 0.909184 | | 5 5 | 1 1 | 41 | | -0.357393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.025385 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.031884 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.025026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023143 ******************************************************************************* -------------------------- 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 0.6472158423 17.6116389508 2 0.7060180728 19.2117290374 3 1.0005669637 27.2268120779 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.580877053435799 @@ 2 2 -106.522074822934258 @@ 2 3 -106.227525931974895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0582 % Double Excitation Contribution : 2.9418 % ||T1||/||T2|| : 5.7440 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 | | 0.974368 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.036368 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.037696 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045175 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.051460 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.044952 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.039355 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.043604 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.047947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5106 % Double Excitation Contribution : 3.4894 % ||T1||/||T2|| : 5.2591 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 | | 0.977162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.078701 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.043460 | | 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.037624 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.045267 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.039258 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.043304 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.039607 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8085 % Double Excitation Contribution : 3.1915 % ||T1||/||T2|| : 5.5075 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 | | 0.972836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.051564 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.063493 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.051049 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.045881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196783 Printed all double excitations greater than 0.035730 ******************************************************************************* -------------------------- 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 0.5616697491 15.2838113406 2 0.6916742720 18.8214143636 3 0.9849422758 26.8016426923 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.666423146654125 @@ 2 2 -106.536418623701991 @@ 2 3 -106.243150619875621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3526 % Double Excitation Contribution (+/-): 0.1602 % / 0.4872 % ||T1||/||T2|| : 12.3880 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 | | 0.954034 | | 6 5 | 2 1 | 32 | | -0.244442 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.017825 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.018603 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.017321 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019788 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.018414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9544 % Double Excitation Contribution (+/-): 0.2849 % / 0.7607 % ||T1||/||T2|| : 9.7285 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 | | 0.978601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.023548 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.021227 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.022289 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.021497 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.021688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9316 % Double Excitation Contribution (+/-): 0.3384 % / 0.7300 % ||T1||/||T2|| : 9.6227 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 | | 0.950950 | | 6 5 | 2 1 | 32 | | -0.228277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.021954 | | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.026593 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (+) 790 | -0.020728 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.024656 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.022120 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.022154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020673 ******************************************************************************* -------------------------- 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 0.6472158423 17.6116389508 2 0.7060180728 19.2117290374 3 1.0005669637 27.2268120779 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.580877053435813 @@ 3 2 -106.522074822934201 @@ 3 3 -106.227525931974910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0582 % Double Excitation Contribution : 2.9418 % ||T1||/||T2|| : 5.7440 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 | | 0.974368 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.036368 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.037696 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045175 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.039355 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.043604 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.051460 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.044952 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.047947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5106 % Double Excitation Contribution : 3.4894 % ||T1||/||T2|| : 5.2591 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 | | 0.977162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.078701 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.043460 | | 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.037624 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.045267 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.039607 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.043489 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.039258 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8085 % Double Excitation Contribution : 3.1915 % ||T1||/||T2|| : 5.5075 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 | | 0.972836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.063493 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.045881 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.051564 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.051049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196783 Printed all double excitations greater than 0.035730 ******************************************************************************* -------------------------- 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 0.5616697491 15.2838113406 2 0.6916742720 18.8214143636 3 0.9849422758 26.8016426923 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.666423146654154 @@ 3 2 -106.536418623701934 @@ 3 3 -106.243150619875635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3526 % Double Excitation Contribution (+/-): 0.1602 % / 0.4872 % ||T1||/||T2|| : 12.3880 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 | | 0.954034 | | 7 5 | 2 1 | 32 | | -0.244442 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.017825 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.017321 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019788 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.018603 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.018414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9544 % Double Excitation Contribution (+/-): 0.2849 % / 0.7607 % ||T1||/||T2|| : 9.7285 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 | | 0.978601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.023548 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.021227 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.022289 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.021688 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.021497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9316 % Double Excitation Contribution (+/-): 0.3384 % / 0.7300 % ||T1||/||T2|| : 9.6227 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 | | 0.950950 | | 7 5 | 2 1 | 32 | | -0.228277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.026593 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.022120 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.022154 | | 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.021954 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.024656 | | 4 1 1 2 | 3 9 1 1 | 3 23 | (+) 2561 | 0.020728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020673 ******************************************************************************* -------------------------- 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 0.9965474276 27.1174349351 2 1.0006074054 27.2279125511 3 1.2354731078 33.6189334185 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.231545468135707 @@ 4 2 -106.227485490326472 @@ 4 3 -105.992619787867511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0103 % Double Excitation Contribution : 2.9897 % ||T1||/||T2|| : 5.6963 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 | | 0.694981 | | 3 2 | 1 1 | 7 | | 0.694981 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044548 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041052 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.038760 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.038760 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041052 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0964 % Double Excitation Contribution : 2.9036 % ||T1||/||T2|| : 5.7827 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 | | -0.695398 | | 3 2 | 1 1 | 7 | | 0.695398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.038720 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.038720 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.038795 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.038795 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.038720 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.038720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0539 % Double Excitation Contribution : 2.9461 % ||T1||/||T2|| : 5.7396 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 | | 0.981350 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.044874 | | 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.036574 | | 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.040890 | | 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.036574 | | 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.040890 | | 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | 0.041590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197032 Printed all double excitations greater than 0.034328 ******************************************************************************* -------------------------- 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 0.9831575899 26.7530789179 2 1.0020156269 27.2662322087 3 1.2188758934 33.1673002407 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.244935305799245 @@ 4 2 -106.226077268780401 @@ 4 3 -106.009217002263455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0791 % Double Excitation Contribution (+/-): 0.2661 % / 0.6548 % ||T1||/||T2|| : 10.3725 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 | | 0.700982 | | 3 2 | 1 1 | 7 | | 0.700982 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.019216 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.019216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9960 % Double Excitation Contribution (+/-): 0.2767 % / 0.7273 % ||T1||/||T2|| : 9.9298 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 | | -0.702191 | | 3 2 | 1 1 | 7 | | 0.702191 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.021341 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.021341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1799 % Double Excitation Contribution (+/-): 0.2017 % / 0.6184 % ||T1||/||T2|| : 10.9972 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 | | 0.989843 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.019162 | | 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.020318 | | 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.020318 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.020614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018112 ******************************************************************************* -------------------------- 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 0.6839500153 18.6112266461 2 0.7218360340 19.6421576578 3 0.7895554993 21.4848980459 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.544142880430428 @@ 5 2 -106.506256861705410 @@ 5 3 -106.438537396428330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9203 % Double Excitation Contribution : 3.0797 % ||T1||/||T2|| : 5.6099 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 | | 0.940956 | | 5 1 | 1 2 | 15 | | 0.234045 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.036673 | | 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.039534 | | 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.039534 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.039472 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.087190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3098 % Double Excitation Contribution : 3.6902 % ||T1||/||T2|| : 5.1087 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 | | -0.211505 | | 1 5 | 2 1 | 46 | | 0.501894 | | 5 1 | 1 2 | 15 | | 0.813030 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049270 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.050586 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.077072 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.042320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196275 Printed all double excitations greater than 0.038420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1931 % Double Excitation Contribution : 3.8069 % ||T1||/||T2|| : 5.0267 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 | | 0.845281 | | 5 1 | 1 2 | 15 | | -0.468584 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.042865 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.042777 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.042777 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.042865 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.074226 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.046161 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.042592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196156 Printed all double excitations greater than 0.039023 ******************************************************************************* -------------------------- 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 0.6206237573 16.8880315094 2 0.7051489114 19.1880779542 3 0.7818862455 21.2762070358 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.607469138418580 @@ 5 2 -106.522943984274477 @@ 5 3 -106.446206650169955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4896 % Double Excitation Contribution (+/-): 0.1400 % / 0.3704 % ||T1||/||T2|| : 13.9616 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 | | 0.850949 | | 5 1 | 1 2 | 15 | | 0.468761 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.014429 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.014429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9969 % Double Excitation Contribution (+/-): 0.2622 % / 0.7409 % ||T1||/||T2|| : 9.9341 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 | | -0.469420 | | 1 5 | 2 1 | 46 | | 0.585841 | | 5 1 | 1 2 | 15 | | 0.647431 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.026188 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.024335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6319 % Double Excitation Contribution (+/-): 0.3870 % / 0.9812 % ||T1||/||T2|| : 8.4907 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 | | 0.787202 | | 5 1 | 1 2 | 15 | | -0.569627 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.028122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023393 ******************************************************************************* -------------------------- 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 0.6367081390 17.3257097994 2 0.6769710973 18.4213206281 3 1.0458463127 28.4589258393 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.591384756724878 @@ 6 2 -106.551121798389829 @@ 6 3 -106.182246583011164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6538 % Double Excitation Contribution : 3.3462 % ||T1||/||T2|| : 5.3744 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 | | 0.413451 | | 6 1 | 1 2 | 9 | | 0.876087 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.042732 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.037340 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.038849 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.052155 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.049829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1323 % Double Excitation Contribution : 2.8677 % ||T1||/||T2|| : 5.8199 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 | | 0.892761 | | 6 1 | 1 2 | 9 | | -0.395833 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.039249 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.037299 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.037617 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.039713 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.051710 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.036025 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.047675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.033868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2380 % Double Excitation Contribution : 3.7620 % ||T1||/||T2|| : 5.0578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.968109 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061848 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054032 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.075132 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.056321 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.053571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038792 ******************************************************************************* -------------------------- 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 0.5931811886 16.1412812287 2 0.6685906886 18.1932781055 3 1.0346158658 28.1533298338 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.634911707120622 @@ 6 2 -106.559502207151226 @@ 6 3 -106.193477029912216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2008 % Double Excitation Contribution (+/-): 0.2134 % / 0.5858 % ||T1||/||T2|| : 11.1411 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 | | 0.246097 | | 6 1 | 1 2 | 9 | | 0.931198 | | 6 1 | 2 2 | 10 | | -0.240813 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.019632 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.018396 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.018009 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.021271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1524 % Double Excitation Contribution (+/-): 0.2093 % / 0.6383 % ||T1||/||T2|| : 10.8154 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 | | 0.960508 | | 6 1 | 1 2 | 9 | | -0.224689 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.020727 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.019199 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.019499 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.020870 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.027336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.3756 % / 0.8532 % ||T1||/||T2|| : 8.9655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.937606 | | 6 1 | 2 2 | 10 | | -0.285532 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030409 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.025897 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.028346 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (+) 3044 | 0.024788 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.027246 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.025691 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.024199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022170 ******************************************************************************* -------------------------- 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 0.6367081390 17.3257097994 2 0.6769710973 18.4213206281 3 1.0458463127 28.4589258393 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.591384756724892 @@ 7 2 -106.551121798389786 @@ 7 3 -106.182246583011164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6538 % Double Excitation Contribution : 3.3462 % ||T1||/||T2|| : 5.3744 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 | | 0.413451 | | 7 1 | 1 2 | 9 | | 0.876087 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.038849 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.042732 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.037340 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.052155 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.049829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1323 % Double Excitation Contribution : 2.8677 % ||T1||/||T2|| : 5.8199 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 | | 0.892761 | | 7 1 | 1 2 | 9 | | -0.395833 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.039713 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.037617 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.051710 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.037299 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.039249 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.036025 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.047675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.033868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2380 % Double Excitation Contribution : 3.7620 % ||T1||/||T2|| : 5.0578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.968109 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.056321 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.053571 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054032 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061848 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.075132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038792 ******************************************************************************* -------------------------- 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 0.5931811886 16.1412812287 2 0.6685906886 18.1932781055 3 1.0346158658 28.1533298338 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.634911707120636 @@ 7 2 -106.559502207151169 @@ 7 3 -106.193477029912188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2008 % Double Excitation Contribution (+/-): 0.2134 % / 0.5858 % ||T1||/||T2|| : 11.1411 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 | | 0.246097 | | 7 1 | 1 2 | 9 | | 0.931198 | | 7 1 | 2 2 | 10 | | -0.240813 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.018396 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.019632 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.018009 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.021271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1524 % Double Excitation Contribution (+/-): 0.2093 % / 0.6383 % ||T1||/||T2|| : 10.8154 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 | | 0.960508 | | 7 1 | 1 2 | 9 | | -0.224689 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.020870 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.019499 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.019199 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.020727 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.027336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7712 % Double Excitation Contribution (+/-): 0.3756 % / 0.8532 % ||T1||/||T2|| : 8.9655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.937606 | | 7 1 | 2 2 | 10 | | -0.285532 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 7 13 1 2 | 40 26 | (+) 4126 | 0.024788 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.027246 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.025691 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.024199 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.025897 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030409 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.028346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022170 ******************************************************************************* -------------------------- 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 0.9223915090 25.0995497424 2 0.9252320868 25.1768457986 3 1.2084522890 32.8836595351 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.305701386744346 @@ 8 2 -106.302860808856238 @@ 8 3 -106.019640606717033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5313 % Double Excitation Contribution : 2.4687 % ||T1||/||T2|| : 6.2855 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 | | -0.675299 | | 7 2 | 1 1 | 7 | | 0.675299 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.035831 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.035831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.031424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2632 % Double Excitation Contribution : 2.7368 % ||T1||/||T2|| : 5.9615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.678145 | | 7 2 | 1 1 | 7 | | 0.678145 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.036383 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.036383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197244 Printed all double excitations greater than 0.033086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4826 % Double Excitation Contribution : 2.5174 % ||T1||/||T2|| : 6.2228 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 | | 0.985295 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.035823 | | 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.040506 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.035823 | | 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.040506 | | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.043105 | | 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.033524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031733 ******************************************************************************* -------------------------- 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 0.8959984469 24.3813579897 2 0.9228912603 25.1131486671 3 1.1882918319 32.3350655908 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.332094448823113 @@ 8 2 -106.305201635440199 @@ 8 3 -106.039801063828492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2604 % Double Excitation Contribution (+/-): 0.2161 % / 0.5235 % ||T1||/||T2|| : 11.5851 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 | | 0.669438 | | 6 3 | 2 1 | 16 | | -0.205656 | | 7 2 | 1 1 | 7 | | 0.669438 | | 7 2 | 2 1 | 8 | | -0.205656 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004535 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.003523 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003544 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004319 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003743 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004319 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003544 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004535 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011316 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.003523 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007374 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004364 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.003561 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003441 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008277 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005089 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004345 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003798 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006391 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004927 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005156 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006841 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004654 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010827 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.003441 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005863 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006291 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.004300 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.003577 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003599 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004364 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.003561 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003441 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004654 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004345 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003798 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006391 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004927 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008277 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005089 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005156 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006841 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010827 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.003441 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006291 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.004300 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | -0.003577 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005863 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003599 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005302 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004596 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004093 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004408 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.006117 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005041 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016699 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005842 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006733 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.011349 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.013196 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.008583 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.011033 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014430 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004756 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007033 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003512 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005742 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.007296 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006344 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007037 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004171 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.013040 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007123 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003789 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006526 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005035 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003932 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005055 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004235 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005035 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005302 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004596 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004093 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004408 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.006117 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005041 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011316 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014430 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004756 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007374 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007033 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.011349 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.013196 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.008583 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.011033 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.003512 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016699 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005842 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006733 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.013040 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005742 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.007296 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006344 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007037 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004171 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007123 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.003789 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006526 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003932 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005055 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004235 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.003440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0852 % Double Excitation Contribution (+/-): 0.2569 % / 0.6579 % ||T1||/||T2|| : 10.4071 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 | | 0.680568 | | 7 2 | 1 1 | 7 | | -0.680568 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004305 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004496 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.004120 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.003853 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.003879 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003881 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004541 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | -0.004060 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.004417 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004541 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003881 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004305 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004496 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011789 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.003853 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.008093 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004120 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.003879 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004500 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.006695 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005088 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.014495 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007026 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.006982 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006695 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005088 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | -0.005823 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004510 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.010743 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.010064 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005823 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008109 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.011285 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.005133 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.006379 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | 0.004441 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.004211 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.005133 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003849 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004500 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.014495 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | -0.007026 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006982 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006695 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.005088 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.006695 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | -0.005088 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.010064 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.008109 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004510 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | 0.004211 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.005133 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.011285 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006379 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.004441 | | 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.005133 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003849 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.005570 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | -0.004803 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004305 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004496 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.006390 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.005256 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.017504 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.006050 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | -0.007020 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.011992 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.014098 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.008963 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.011612 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.015766 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005784 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | -0.007434 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005909 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007551 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.006639 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.007398 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004311 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.013859 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.007617 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.003879 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006722 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005345 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004340 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005403 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004637 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005345 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005570 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004803 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004305 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004496 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.006390 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005256 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011789 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015766 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005784 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.008093 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007434 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.011992 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.014098 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.008963 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.011612 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017504 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006050 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007020 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.013859 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005909 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.007551 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006639 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007398 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004311 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007617 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.003879 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006722 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004340 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005403 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004637 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.004060 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.003826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3114 % Double Excitation Contribution (+/-): 0.1567 % / 0.5319 % ||T1||/||T2|| : 12.0092 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 | | 0.986315 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.017477 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.019754 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.017477 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.019754 | | 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.018053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016597 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 : -107.2280928957058421 Iter. 1: Coupled cluster CCSD energy : -107.2362558957243976 Iter. 2: Coupled cluster CCSD energy : -107.2398866736023848 Iter. 3: Coupled cluster CCSD energy : -107.2398404147805877 Iter. 4: Coupled cluster CCSD energy : -107.2398442232822049 Iter. 5: Coupled cluster CCSD energy : -107.2398487637732529 Iter. 6: Coupled cluster CCSD energy : -107.2398484465211226 Iter. 7: Coupled cluster CCSD energy : -107.2398485530909085 Iter. 8: Coupled cluster CCSD energy : -107.2398485555943921 CCSD energy converged to within 0.10D-07 is -107.239848555594 Final 2-norm of the CC vector function: 1.03030007D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9296163123 Total RSTAR energy: -107.2280928957 Total CCSD energy: -107.2398485556 +--------------------------------------------+ ! 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 0.7141160755 19.4320869021 2 0.7370070736 20.0549826439 3 0.8154261051 22.1888730397 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.525732480051545 @@ 1 2 -106.502841482039955 @@ 1 3 -106.424422450529818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0120 % Double Excitation Contribution : 3.9880 % ||T1||/||T2|| : 4.9066 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 | | -0.343048 | | 1 1 | 2 2 | 15 | | 0.268768 | | 5 5 | 1 1 | 41 | | 0.870369 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046356 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.043961 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.059347 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.043573 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.043573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9248 % Double Excitation Contribution : 4.0752 % ||T1||/||T2|| : 4.8516 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 | | 0.899534 | | 5 5 | 1 1 | 41 | | 0.347939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060714 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.074524 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.040958 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.040496 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.040496 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3372 % Double Excitation Contribution : 4.6628 % ||T1||/||T2|| : 4.5218 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 | | 0.923852 | | 5 5 | 1 1 | 41 | | -0.238966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.084866 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.052614 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.049276 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.045640 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.049271 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.045640 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.049271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195282 Printed all double excitations greater than 0.043187 -------------------------- 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 0.6262898266 17.0422130990 2 0.7070542152 19.2399239075 3 0.7997650058 21.7627128510 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.613558728971071 @@ 1 2 -106.532794340380406 @@ 1 3 -106.440083549776773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3678 % Double Excitation Contribution (+/-): 0.1875 % / 0.4448 % ||T1||/||T2|| : 12.5369 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 | | 0.652835 | | 5 5 | 1 1 | 41 | | 0.707391 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.018118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6187 % Double Excitation Contribution (+/-): 0.3255 % / 1.0557 % ||T1||/||T2|| : 8.4497 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 | | 0.719841 | | 1 1 | 2 2 | 15 | | -0.366972 | | 5 5 | 1 1 | 41 | | -0.569119 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.036013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5477 % Double Excitation Contribution (+/-): 0.3175 % / 1.1349 % ||T1||/||T2|| : 8.2374 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 | | 0.896993 | | 5 5 | 1 1 | 41 | | -0.378258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.026153 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.039236 | | 1 6 5 2 | 2 2 1 1 | 46 30 | (-) 4308 | 0.024537 | | 1 7 5 3 | 2 2 1 1 | 46 38 | (-) 4316 | 0.024537 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.026909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024103 ******************************************************************************* -------------------------- 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 0.6446295999 17.5412637150 2 0.7032639409 19.1367852981 3 0.9971275616 27.1332211847 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.595218955730616 @@ 2 2 -106.536584614649556 @@ 2 3 -106.242720994007215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9947 % Double Excitation Contribution : 4.0053 % ||T1||/||T2|| : 4.8956 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 | | 0.968106 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.043055 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.045299 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.056427 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.062444 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051879 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.042491 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047488 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6589 % Double Excitation Contribution : 4.3411 % ||T1||/||T2|| : 4.6942 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 | | 0.972235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.090235 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.052028 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.042364 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.042993 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.048331 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.043763 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195611 Printed all double excitations greater than 0.041671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8619 % Double Excitation Contribution : 4.1381 % ||T1||/||T2|| : 4.8131 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 | | 0.968165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.057256 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.061222 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.046441 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.051605 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044682 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.041597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195818 Printed all double excitations greater than 0.040684 ******************************************************************************* -------------------------- 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 0.5603123497 15.2468746251 2 0.6885926421 18.7375589481 3 0.9816729218 26.7126790438 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.679536205901812 @@ 2 2 -106.551255913504207 @@ 2 3 -106.258175633786621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1831 % Double Excitation Contribution (+/-): 0.1450 % / 0.6718 % ||T1||/||T2|| : 11.0189 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 | | 0.951364 | | 6 5 | 2 1 | 32 | | -0.245680 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021368 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.020320 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.020021 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.022708 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.022532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7435 % Double Excitation Contribution (+/-): 0.2709 % / 0.9856 % ||T1||/||T2|| : 8.8650 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 | | 0.976286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.027870 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.026784 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.026478 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.022638 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.024195 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.024296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7306 % Double Excitation Contribution (+/-): 0.3162 % / 0.9532 % ||T1||/||T2|| : 8.8191 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 | | 0.952638 | | 6 5 | 2 1 | 32 | | -0.219869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.022746 | | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.025127 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023075 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.026146 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.030164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022534 ******************************************************************************* -------------------------- 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 0.6446295999 17.5412637150 2 0.7032639409 19.1367852981 3 0.9971275616 27.1332211847 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.595218955730630 @@ 3 2 -106.536584614649556 @@ 3 3 -106.242720994007215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9947 % Double Excitation Contribution : 4.0053 % ||T1||/||T2|| : 4.8956 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 | | 0.968106 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.043055 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.045299 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.056427 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.042491 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047488 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.062444 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051879 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6589 % Double Excitation Contribution : 4.3411 % ||T1||/||T2|| : 4.6942 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 | | 0.972235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.090235 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.052028 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.042364 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.043763 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.048462 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.042993 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195611 Printed all double excitations greater than 0.041671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8619 % Double Excitation Contribution : 4.1381 % ||T1||/||T2|| : 4.8131 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 | | 0.968165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.061222 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.051605 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.057256 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.046441 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044682 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.041597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195818 Printed all double excitations greater than 0.040684 ******************************************************************************* -------------------------- 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 0.5603123497 15.2468746251 2 0.6885926421 18.7375589481 3 0.9816729218 26.7126790438 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.679536205901826 @@ 3 2 -106.551255913504207 @@ 3 3 -106.258175633786635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1831 % Double Excitation Contribution (+/-): 0.1450 % / 0.6718 % ||T1||/||T2|| : 11.0189 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 | | 0.951364 | | 7 5 | 2 1 | 32 | | -0.245680 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021368 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.020021 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.022708 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.020320 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.022532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7435 % Double Excitation Contribution (+/-): 0.2709 % / 0.9856 % ||T1||/||T2|| : 8.8650 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 | | 0.976286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.027870 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.026784 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.026478 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.024296 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.022638 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.024195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7306 % Double Excitation Contribution (+/-): 0.3162 % / 0.9532 % ||T1||/||T2|| : 8.8191 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 | | 0.952638 | | 7 5 | 2 1 | 32 | | -0.219869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.025127 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.026146 | | 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.022746 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023075 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.030164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022534 ******************************************************************************* -------------------------- 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 0.9915546734 26.9815751832 2 0.9946150206 27.0648514653 3 1.2191019382 33.1734512318 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.248293882189543 @@ 4 2 -106.245233535039262 @@ 4 3 -106.020746617382017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1355 % Double Excitation Contribution : 3.8645 % ||T1||/||T2|| : 4.9877 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 | | 0.691782 | | 3 2 | 1 1 | 7 | | 0.691782 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043559 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.040308 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.042539 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.042539 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.040308 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196097 Printed all double excitations greater than 0.039317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0783 % Double Excitation Contribution : 3.9217 % ||T1||/||T2|| : 4.9497 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 | | -0.691646 | | 3 2 | 1 1 | 7 | | 0.691646 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.042060 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.042060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1998 % Double Excitation Contribution : 13.8002 % ||T1||/||T2|| : 2.4993 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 | | 0.925787 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.186279 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.198988 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.086781 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.086781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.185688 Printed all double excitations greater than 0.074297 ******************************************************************************* -------------------------- 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 0.9778697794 26.6091902755 2 0.9961930932 27.1077930057 3 1.2109889593 32.9526858455 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.261978776159040 @@ 4 2 -106.243655462419895 @@ 4 3 -106.028859596296158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8461 % Double Excitation Contribution (+/-): 0.2612 % / 0.8927 % ||T1||/||T2|| : 9.2556 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 | | 0.700155 | | 3 2 | 1 1 | 7 | | 0.700155 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021937 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7471 % Double Excitation Contribution (+/-): 0.2686 % / 0.9843 % ||T1||/||T2|| : 8.8779 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 | | -0.701212 | | 3 2 | 1 1 | 7 | | 0.701212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008134 | | 3 2 1 1 | 1 1 2 1 | 8 1 | (-) 8 | -0.005245 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005485 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (-) 267 | -0.005245 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004787 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.004787 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007515 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.004807 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005160 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005729 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007515 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005729 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006316 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010386 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005899 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.011024 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.014421 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011557 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007515 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005729 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004807 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005160 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007515 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005729 | | 4 1 2 2 | 3 6 1 1 | 17 20 | (-) 739 | -0.004684 | | 1 1 3 2 | 11 1 1 1 | 28 15 | (-) 560 | 0.004684 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.009225 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.012625 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.006234 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006708 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006316 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.010386 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.014421 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005899 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.011024 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.011557 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.009225 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.012625 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006708 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006234 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005750 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005352 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005433 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.004681 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (-) 1770 | 0.004575 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005750 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006573 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | 0.005124 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020440 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005551 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006967 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005750 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005352 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006492 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007684 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016799 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.012608 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021956 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010512 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.011000 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.005352 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.006002 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007245 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.009123 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009451 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007775 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.014157 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.020037 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007838 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.011714 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004847 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007693 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.012608 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.021956 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010512 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011000 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005352 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.006002 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006492 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.007684 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005433 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.007245 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.009123 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014157 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020037 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.007838 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011714 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004847 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007693 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005551 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006967 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004681 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (-) 2148 | -0.004575 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005750 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006573 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.005124 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.016799 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007775 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020440 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009451 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.004847 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.004847 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | 0.004872 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.013600 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.012073 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004872 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.013600 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012073 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007108 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007108 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.004766 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.004905 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.004766 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.004905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.004477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7734 % Double Excitation Contribution (+/-): 0.2169 % / 1.0097 % ||T1||/||T2|| : 8.9735 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 | | 0.988034 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.024621 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.022448 | | 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.024030 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.022448 | | 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.024030 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.026338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022151 ******************************************************************************* -------------------------- 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 0.6811905234 18.5361370528 2 0.7202355025 19.5986049811 3 0.7914586887 21.5366864654 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.558658032181199 @@ 5 2 -106.519613053059331 @@ 5 3 -106.448389866861632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7264 % Double Excitation Contribution : 4.2736 % ||T1||/||T2|| : 4.7328 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 | | 0.924883 | | 5 1 | 1 2 | 15 | | 0.265580 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.045846 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.054897 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.100844 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.041690 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.041690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3460 % Double Excitation Contribution : 4.6540 % ||T1||/||T2|| : 4.5262 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 | | -0.238261 | | 1 5 | 2 1 | 46 | | 0.530543 | | 5 1 | 1 2 | 15 | | 0.781191 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.055683 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.055796 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.083338 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.054747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195291 Printed all double excitations greater than 0.043146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4333 % Double Excitation Contribution : 4.5667 % ||T1||/||T2|| : 4.5714 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 | | 0.819430 | | 5 1 | 1 2 | 15 | | -0.499750 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.044819 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.042782 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.042782 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.044819 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.086768 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.046998 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.047381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042740 ******************************************************************************* -------------------------- 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 0.6193445948 16.8532237262 2 0.7038657388 19.1531610515 3 0.7842229329 21.3397915341 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.620503960839088 @@ 5 2 -106.535982816765184 @@ 5 3 -106.455625622670496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3528 % Double Excitation Contribution (+/-): 0.1303 % / 0.5169 % ||T1||/||T2|| : 12.3895 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 | | 0.848270 | | 5 1 | 1 2 | 15 | | 0.472260 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.016140 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.016140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8290 % Double Excitation Contribution (+/-): 0.2161 % / 0.9550 % ||T1||/||T2|| : 9.1867 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 | | -0.466703 | | 1 5 | 2 1 | 46 | | 0.603689 | | 5 1 | 1 2 | 15 | | 0.631455 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.027597 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.026286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5136 % Double Excitation Contribution (+/-): 0.3171 % / 1.1693 % ||T1||/||T2|| : 8.1410 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 | | 0.770380 | | 5 1 | 1 2 | 15 | | -0.585766 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.033874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024384 ******************************************************************************* -------------------------- 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 0.6337360365 17.2448347779 2 0.6752816391 18.3753481323 3 1.0439783528 28.4080960645 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.606112519057660 @@ 6 2 -106.564566916462766 @@ 6 3 -106.195870202809189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6183 % Double Excitation Contribution : 4.3817 % ||T1||/||T2|| : 4.6714 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 | | 0.438070 | | 6 1 | 1 2 | 9 | | 0.858368 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.051319 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.044320 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065166 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.052645 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.042469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195569 Printed all double excitations greater than 0.041865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2734 % Double Excitation Contribution : 3.7266 % ||T1||/||T2|| : 5.0828 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 | | 0.876830 | | 6 1 | 1 2 | 9 | | -0.417669 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.042626 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.039730 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.040260 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.042906 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.052133 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.045620 | | 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | -0.041877 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.054269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2649 % Double Excitation Contribution : 4.7351 % ||T1||/||T2|| : 4.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.958794 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.047678 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.054580 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.045480 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.081565 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046307 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.056880 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.052962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043521 ******************************************************************************* -------------------------- 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 0.5915198627 16.0960742515 2 0.6659357564 18.1210337256 3 1.0333542531 28.1189996064 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.648328692902780 @@ 6 2 -106.573912799228310 @@ 6 3 -106.206494302483392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0499 % Double Excitation Contribution (+/-): 0.1890 % / 0.7612 % ||T1||/||T2|| : 10.2101 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 | | 0.256423 | | 6 1 | 1 2 | 9 | | 0.927000 | | 6 1 | 2 2 | 10 | | -0.243117 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.022844 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.020315 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.020109 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.021177 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9236 % Double Excitation Contribution (+/-): 0.1772 % / 0.8992 % ||T1||/||T2|| : 9.5866 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 | | 0.957053 | | 6 1 | 1 2 | 9 | | -0.230929 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022983 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.020925 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.021440 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.023029 | | 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.021226 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.037359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6026 % Double Excitation Contribution (+/-): 0.3145 % / 1.0829 % ||T1||/||T2|| : 8.4001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.933900 | | 6 1 | 2 2 | 10 | | -0.291729 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.027065 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.029991 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.032586 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.028919 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.026543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023642 ******************************************************************************* -------------------------- 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 0.6337360365 17.2448347779 2 0.6752816391 18.3753481323 3 1.0439783528 28.4080960645 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.606112519057689 @@ 7 2 -106.564566916462780 @@ 7 3 -106.195870202809147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6183 % Double Excitation Contribution : 4.3817 % ||T1||/||T2|| : 4.6714 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 | | 0.438070 | | 7 1 | 1 2 | 9 | | 0.858368 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.044320 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.051319 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065166 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.052645 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.042469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195569 Printed all double excitations greater than 0.041865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2734 % Double Excitation Contribution : 3.7266 % ||T1||/||T2|| : 5.0828 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 | | 0.876830 | | 7 1 | 1 2 | 9 | | -0.417669 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.042906 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.040260 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.052133 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.039730 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.042626 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.045620 | | 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | -0.041877 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.054269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2649 % Double Excitation Contribution : 4.7351 % ||T1||/||T2|| : 4.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.958794 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.047678 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046307 | | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.056880 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.052962 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.045480 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.054580 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.081565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043521 ******************************************************************************* -------------------------- 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 0.5915198627 16.0960742515 2 0.6659357564 18.1210337256 3 1.0333542531 28.1189996064 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.648328692902794 @@ 7 2 -106.573912799228296 @@ 7 3 -106.206494302483378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0499 % Double Excitation Contribution (+/-): 0.1890 % / 0.7612 % ||T1||/||T2|| : 10.2101 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 | | 0.256423 | | 7 1 | 1 2 | 9 | | 0.927000 | | 7 1 | 2 2 | 10 | | -0.243117 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.020315 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.020109 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.022844 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.021177 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9236 % Double Excitation Contribution (+/-): 0.1772 % / 0.8992 % ||T1||/||T2|| : 9.5866 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 | | 0.957053 | | 7 1 | 1 2 | 9 | | -0.230929 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.023029 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.021440 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.020925 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022983 | | 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.021226 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.037359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6026 % Double Excitation Contribution (+/-): 0.3145 % / 1.0829 % ||T1||/||T2|| : 8.4001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.933900 | | 7 1 | 2 2 | 10 | | -0.291729 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.032586 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.028919 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.026543 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.027065 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.029991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023642 ******************************************************************************* -------------------------- 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 0.9197630832 25.0280266387 2 0.9199810344 25.0339573925 3 1.2005338103 32.6681867678 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.320085472408834 @@ 8 2 -106.319867521211350 @@ 8 3 -106.039314745344370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0290 % Double Excitation Contribution : 2.9710 % ||T1||/||T2|| : 5.7148 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 | | -0.672326 | | 7 2 | 1 1 | 7 | | 0.672326 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.010868 | | 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.007536 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011155 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008169 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.007842 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.010508 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008169 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.010878 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007356 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009899 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009899 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007356 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.010868 | | 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.007536 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011155 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.007842 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.010508 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008169 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008169 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.010878 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008176 | | 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.007626 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007269 | | 6 3 1 1 | 2 1 2 1 | 10 1 | 1321 | -0.007457 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.007602 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018683 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.011955 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007702 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | -0.007445 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.014234 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.014427 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | -0.007545 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.014956 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.018683 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.011955 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.007702 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011113 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.018434 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014234 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007545 | | 2 4 5 2 | 6 2 1 1 | 39 16 | 1950 | 0.008012 | | 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.009449 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.015646 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009589 | | 5 1 2 3 | 1 2 1 1 | 17 19 | 2048 | 0.007312 | | 5 1 2 3 | 6 2 1 1 | 22 19 | 2053 | -0.007312 | | 2 1 5 3 | 2 1 1 1 | 35 18 | 2026 | -0.015646 | | 2 1 5 3 | 3 1 1 1 | 36 18 | 2027 | 0.009589 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011687 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008176 | | 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.007626 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007269 | | 7 2 1 1 | 2 1 2 1 | 10 1 | 2841 | 0.007457 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.007602 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.007702 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.014234 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014234 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.014427 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007545 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.014956 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.018683 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.011955 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018683 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.011955 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011113 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.018434 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007702 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | 0.007445 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | -0.007545 | | 7 1 1 2 | 5 8 2 1 | 13 22 | 3684 | -0.007312 | | 5 1 3 2 | 14 5 1 1 | 33 19 | 3584 | -0.008012 | | 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.009449 | | 5 1 3 2 | 10 7 1 1 | 29 21 | 3660 | -0.015646 | | 5 1 3 2 | 11 7 1 1 | 30 21 | 3661 | 0.009589 | | 5 1 3 2 | 5 8 1 1 | 24 22 | 3695 | -0.007312 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.015646 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009589 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011687 | | 8 1 1 1 | 1 1 1 2 | 1 14 | 4677 | -0.007299 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.010868 | | 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | -0.008848 | | 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.007536 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.033934 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015155 | | 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.012930 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008169 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.007457 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.028102 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.023794 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.026468 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009941 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.013024 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008169 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011155 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.015698 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.015228 | | 6 1 3 1 | 4 1 1 2 | 18 14 | 4694 | 0.008550 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.029687 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.015184 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.010878 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.015976 | | 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | 0.010777 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009932 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007625 | | 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | -0.010777 | | 7 2 2 2 | 2 5 1 1 | 8 31 | 5109 | 0.007299 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.010868 | | 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | 0.008848 | | 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.007536 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.026468 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009941 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.013024 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008169 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.028102 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.023794 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011155 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.033934 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015155 | | 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.012930 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008169 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.007457 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.029687 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.015698 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.015228 | | 4 2 5 2 | 3 5 1 1 | 25 31 | 5126 | -0.008550 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.015184 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010878 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.015976 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009932 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.006895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1108 % Double Excitation Contribution : 3.8892 % ||T1||/||T2|| : 4.9711 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 | | 0.672630 | | 7 2 | 1 1 | 7 | | 0.672630 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.053076 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.053076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196072 Printed all double excitations greater than 0.039442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3529 % Double Excitation Contribution : 4.6471 % ||T1||/||T2|| : 4.5297 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 | | 0.974131 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.045452 | | 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.045452 | | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.051695 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.055694 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.055694 | | 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.048105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043114 ******************************************************************************* -------------------------- 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 0.8935184223 24.3138730870 2 0.9168594537 24.9490148624 3 1.1774844258 32.0409811109 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.346330133325949 @@ 8 2 -106.322989101848336 @@ 8 3 -106.062364129824090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1724 % Double Excitation Contribution (+/-): 0.1874 % / 0.6402 % ||T1||/||T2|| : 10.9466 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 | | 0.667851 | | 6 3 | 2 1 | 16 | | -0.210046 | | 7 2 | 1 1 | 7 | | 0.667851 | | 7 2 | 2 1 | 8 | | -0.210046 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004262 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003746 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004589 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004589 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003746 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004262 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009115 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006272 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004091 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.003725 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003731 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003801 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009338 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005989 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004181 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007323 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005928 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006394 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005705 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005826 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009175 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006689 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010186 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.004343 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004398 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003669 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007393 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004497 | | 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.003790 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006447 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005282 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005338 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004091 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.003725 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003731 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003801 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006689 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007323 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005928 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006394 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005705 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009338 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005989 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005826 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009175 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004181 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.003790 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010186 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.004343 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003669 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006447 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005282 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007393 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004497 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004398 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005338 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004118 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.003929 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.005588 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005187 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004415 | | 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003724 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016098 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006409 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006243 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.010407 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.013559 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.007894 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.011631 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.013047 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004963 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006424 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004145 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005585 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005343 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.007711 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005982 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007417 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004230 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.014404 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007402 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005538 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007882 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005222 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003658 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004836 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005222 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004118 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.003929 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005588 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005187 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004415 | | 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003724 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009115 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.013047 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004963 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006272 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006424 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004145 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.010407 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.013559 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.007894 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.011631 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005585 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016098 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006409 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006243 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.014404 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005343 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.007711 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005982 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007417 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004230 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007402 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005538 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007882 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003658 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.003639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7854 % Double Excitation Contribution (+/-): 0.2254 % / 0.9892 % ||T1||/||T2|| : 9.0184 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 | | 0.677675 | | 7 2 | 1 1 | 7 | | -0.677675 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027857 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7396 % Double Excitation Contribution (+/-): 0.1500 % / 2.1104 % ||T1||/||T2|| : 6.5757 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 | | 0.980121 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.065468 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.030627 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.065468 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.030627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030069 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 : -107.2398485555943921 Iter. 1: Coupled cluster CC3 energy : -107.2476084889474635 Iter. 2: Coupled cluster CC3 energy : -107.2477882823113902 Iter. 3: Coupled cluster CC3 energy : -107.2479051673533093 Iter. 4: Coupled cluster CC3 energy : -107.2479135787664575 Iter. 5: Coupled cluster CC3 energy : -107.2479113118590703 Iter. 6: Coupled cluster CC3 energy : -107.2479115947729440 Iter. 7: Coupled cluster CC3 energy : -107.2479116285782652 Iter. 8: Coupled cluster CC3 energy : -107.2479116242087969 CC3 energy converged to within 0.10D-07 is -107.247911624209 Final 2-norm of the CC vector function: 2.80214261D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9296163123 Total RSTAR energy: -107.2398485556 Total CC3 energy: -107.2479116242 +--------------------------------------------+ ! 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= 0.815426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7134721660 19.4145652333 2 0.7352300553 20.0066275172 3 0.8137858271 22.1442388047 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.534439458167213 @@ 1 2 -106.512681568918978 @@ 1 3 -106.434125797150074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1439 % Double Excitation Contribution : 4.8561 % ||T1||/||T2|| : 4.4263 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 | | -0.350552 | | 1 1 | 2 2 | 15 | | 0.267033 | | 5 5 | 1 1 | 41 | | 0.863164 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050762 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048275 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.066679 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.047918 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.047918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195083 Printed all double excitations greater than 0.044073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0374 % Double Excitation Contribution : 4.9626 % ||T1||/||T2|| : 4.3761 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 | | 0.886807 | | 5 5 | 1 1 | 41 | | 0.368639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.070390 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.085790 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.050980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194974 Printed all double excitations greater than 0.044554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1772 % Double Excitation Contribution : 5.8228 % ||T1||/||T2|| : 4.0217 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 | | 0.919473 | | 5 5 | 1 1 | 41 | | -0.235738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.098539 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.061146 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.054665 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.052771 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.053850 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.052771 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.053850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194090 Printed all double excitations greater than 0.048261 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= 0.813786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713470 19.414517 2 0.735228 20.006573 3 0.813785 22.144207 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 -106.434126954988159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1438 % Double Excitation Contribution : 4.8562 % ||T1||/||T2|| : 4.4263 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 | | -0.350569 | | 1 1 | 2 2 | 15 | | 0.267034 | | 5 5 | 1 1 | 41 | | 0.863157 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050760 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048275 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.066679 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.047918 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.047918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195083 Printed all double excitations greater than 0.044073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0374 % Double Excitation Contribution : 4.9626 % ||T1||/||T2|| : 4.3761 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 | | 0.886805 | | 5 5 | 1 1 | 41 | | 0.368641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.070390 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.085790 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.050980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194974 Printed all double excitations greater than 0.044554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1772 % Double Excitation Contribution : 5.8228 % ||T1||/||T2|| : 4.0217 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 | | 0.919473 | | 5 5 | 1 1 | 41 | | -0.235736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.098539 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.061146 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.054665 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.052771 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.053850 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.052771 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.053850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194090 Printed all double excitations greater than 0.048261 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= 0.735228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713465 19.414361 2 0.735221 20.006375 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.512690841642836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1660 % Double Excitation Contribution : 4.8340 % ||T1||/||T2|| : 4.4370 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 | | -0.350070 | | 1 1 | 2 2 | 15 | | 0.267027 | | 5 5 | 1 1 | 41 | | 0.863482 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050658 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048149 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.066474 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.047840 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.047840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195106 Printed all double excitations greater than 0.043973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0602 % Double Excitation Contribution : 4.9398 % ||T1||/||T2|| : 4.3868 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 | | 0.887400 | | 5 5 | 1 1 | 41 | | 0.367545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.070130 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.085425 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.050895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194998 Printed all double excitations greater than 0.044451 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.713465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713465 19.414376 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.534446407215981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1715 % Double Excitation Contribution : 4.8285 % ||T1||/||T2|| : 4.4396 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 | | -0.350099 | | 1 1 | 2 2 | 15 | | 0.267043 | | 5 5 | 1 1 | 41 | | 0.863498 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050623 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048120 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.066419 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.047817 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.047817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195112 Printed all double excitations greater than 0.043948 -------------------------- 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= 0.799765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6267205399 17.0539334038 2 0.7063305440 19.2202318112 3 0.7985261933 21.7290030464 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.621191084298204 @@ 1 2 -106.541581080239098 @@ 1 3 -106.449385430953313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2498 % Double Excitation Contribution (+/-): 0.2357 % / 0.5145 % ||T1||/||T2|| : 11.5022 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 | | 0.656851 | | 5 5 | 1 1 | 41 | | 0.703242 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.021524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2491 % Double Excitation Contribution (+/-): 0.4176 % / 1.3333 % ||T1||/||T2|| : 7.4909 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 | | 0.710648 | | 1 1 | 2 2 | 15 | | -0.363646 | | 5 5 | 1 1 | 41 | | -0.579742 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.042809 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1614 % Double Excitation Contribution (+/-): 0.4026 % / 1.4360 % ||T1||/||T2|| : 7.3069 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 | | 0.897467 | | 5 5 | 1 1 | 41 | | -0.374259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.031278 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.045385 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.030142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198153 Printed all double excitations greater than 0.027119 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= 0.798526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.626719 17.053897 2 0.706328 19.220153 3 0.798523 21.728925 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.449388311665302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2498 % Double Excitation Contribution (+/-): 0.2357 % / 0.5145 % ||T1||/||T2|| : 11.5022 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 | | 0.656852 | | 5 5 | 1 1 | 41 | | 0.703241 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.021524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2491 % Double Excitation Contribution (+/-): 0.4176 % / 1.3333 % ||T1||/||T2|| : 7.4909 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 | | 0.710648 | | 1 1 | 2 2 | 15 | | -0.363644 | | 5 5 | 1 1 | 41 | | -0.579743 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.042809 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1614 % Double Excitation Contribution (+/-): 0.4026 % / 1.4359 % ||T1||/||T2|| : 7.3069 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 | | 0.897469 | | 5 5 | 1 1 | 41 | | -0.374256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.031278 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.045385 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.030142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198153 Printed all double excitations greater than 0.027119 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= 0.706328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.626685 17.052964 2 0.706322 19.219996 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.541589741485367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2527 % Double Excitation Contribution (+/-): 0.2344 % / 0.5129 % ||T1||/||T2|| : 11.5242 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 | | 0.656788 | | 5 5 | 1 1 | 41 | | 0.703328 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.021441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2599 % Double Excitation Contribution (+/-): 0.4149 % / 1.3252 % ||T1||/||T2|| : 7.5145 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 | | 0.710875 | | 1 1 | 2 2 | 15 | | -0.363628 | | 5 5 | 1 1 | 41 | | -0.579567 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.042581 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026382 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.626685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.626662 17.052338 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.621249729239281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2554 % Double Excitation Contribution (+/-): 0.2332 % / 0.5115 % ||T1||/||T2|| : 11.5454 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 | | 0.656818 | | 5 5 | 1 1 | 41 | | 0.703327 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.021346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017258 ******************************************************************************* -------------------------- 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= 0.997128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6446813804 17.5426727339 2 0.7024116222 19.1135925262 3 0.9943419623 27.0574211724 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.603230243850163 @@ 2 2 -106.545500001971448 @@ 2 3 -106.253569661904095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1938 % Double Excitation Contribution : 4.8062 % ||T1||/||T2|| : 4.4504 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 | | 0.963840 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.048884 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.048906 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.065544 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.071896 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056594 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.049575 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.052130 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.061151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5807 % Double Excitation Contribution : 5.4193 % ||T1||/||T2|| : 4.1776 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 | | 0.966864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.106295 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.060566 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.049497 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052701 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.050887 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194505 Printed all double excitations greater than 0.046559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7608 % Double Excitation Contribution : 5.2392 % ||T1||/||T2|| : 4.2529 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 | | 0.963178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.066926 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069935 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.054482 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.061316 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053204 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.050963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194690 Printed all double excitations greater than 0.045778 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.994342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644680 17.542638 2 0.702410 19.113539 3 0.994341 27.057387 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.253570914859225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1938 % Double Excitation Contribution : 4.8062 % ||T1||/||T2|| : 4.4504 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 | | 0.963840 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.048883 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.048906 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.065544 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.071896 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056594 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.049575 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.052130 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.061151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5807 % Double Excitation Contribution : 5.4193 % ||T1||/||T2|| : 4.1776 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 | | 0.966864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.106295 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.060566 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.049497 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052701 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.050887 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194505 Printed all double excitations greater than 0.046559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7608 % Double Excitation Contribution : 5.2392 % ||T1||/||T2|| : 4.2529 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 | | 0.963178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.066926 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069935 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.054482 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.061316 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053204 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.050963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194690 Printed all double excitations greater than 0.045778 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= 0.702410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644649 17.541801 2 0.702397 19.113192 Converged root to diff. 0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.545514727834671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2628 % Double Excitation Contribution : 4.7372 % ||T1||/||T2|| : 4.4844 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 | | 0.964214 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.048268 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.048610 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064633 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.071121 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056308 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.048972 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051835 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195205 Printed all double excitations greater than 0.043530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6828 % Double Excitation Contribution : 5.3172 % ||T1||/||T2|| : 4.2198 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 | | 0.967336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.104642 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.059639 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.046121 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.048967 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052427 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.050292 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046118 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644645 17.541688 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.603266416052321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2748 % Double Excitation Contribution : 4.7252 % ||T1||/||T2|| : 4.4903 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 | | 0.964280 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.048160 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.048556 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064471 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.070987 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056257 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.048871 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051784 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043475 ******************************************************************************* -------------------------- 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= 0.981673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5611510743 15.2696974838 2 0.6882748333 18.7289109299 3 0.9795359397 26.6545288014 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.686760549865980 @@ 2 2 -106.559636790947636 @@ 2 3 -106.268375684553249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0356 % Double Excitation Contribution (+/-): 0.1710 % / 0.7934 % ||T1||/||T2|| : 10.1336 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 | | 0.950557 | | 6 5 | 2 1 | 32 | | -0.247433 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024691 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021968 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023121 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024807 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.025689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4288 % Double Excitation Contribution (+/-): 0.3449 % / 1.2263 % ||T1||/||T2|| : 7.9149 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 | | 0.975142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032741 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031128 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029299 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026060 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026340 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025762 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3566 % Double Excitation Contribution (+/-): 0.4185 % / 1.2250 % ||T1||/||T2|| : 7.7361 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 | | 0.952403 | | 6 5 | 2 1 | 32 | | -0.216046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.027414 | | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029033 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.027135 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.027250 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.030790 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025639 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.979536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561149 15.269633 2 0.688270 18.728787 3 0.979532 26.654418 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.268379745418741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0356 % Double Excitation Contribution (+/-): 0.1710 % / 0.7934 % ||T1||/||T2|| : 10.1336 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 | | 0.950557 | | 6 5 | 2 1 | 32 | | -0.247433 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024691 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021968 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023121 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024807 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.025689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4288 % Double Excitation Contribution (+/-): 0.3449 % / 1.2263 % ||T1||/||T2|| : 7.9149 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 | | 0.975141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032741 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031128 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029299 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026060 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026340 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025762 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3566 % Double Excitation Contribution (+/-): 0.4185 % / 1.2250 % ||T1||/||T2|| : 7.7361 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 | | 0.952403 | | 6 5 | 2 1 | 32 | | -0.216047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.027414 | | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029033 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.027135 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.027250 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.030791 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025639 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= 0.688270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561099 15.268271 2 0.688237 18.727883 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 -106.559674562652390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0475 % Double Excitation Contribution (+/-): 0.1689 % / 0.7835 % ||T1||/||T2|| : 10.1975 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 | | 0.950645 | | 6 5 | 2 1 | 32 | | -0.247132 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024346 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021867 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.022881 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024687 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.025418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4574 % Double Excitation Contribution (+/-): 0.3382 % / 1.2044 % ||T1||/||T2|| : 7.9890 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 | | 0.975190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032235 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.030669 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029021 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.025782 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026208 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025469 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024841 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561088 15.267989 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.686823342854140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0523 % Double Excitation Contribution (+/-): 0.1682 % / 0.7796 % ||T1||/||T2|| : 10.2233 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 | | 0.950694 | | 6 5 | 2 1 | 32 | | -0.247023 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024219 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021828 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.022785 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024636 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.025301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019470 ******************************************************************************* -------------------------- 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= 0.997128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6446813804 17.5426727339 2 0.7024116222 19.1135925262 3 0.9943419623 27.0574211724 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.603230243850177 @@ 3 2 -106.545500001971405 @@ 3 3 -106.253569661904081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1938 % Double Excitation Contribution : 4.8062 % ||T1||/||T2|| : 4.4504 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 | | 0.963840 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.048884 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.048906 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.065544 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.049575 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.052130 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.071896 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056594 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.061151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5807 % Double Excitation Contribution : 5.4193 % ||T1||/||T2|| : 4.1776 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 | | 0.966864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.106295 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.060566 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.050887 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053120 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.049497 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194505 Printed all double excitations greater than 0.046559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7608 % Double Excitation Contribution : 5.2392 % ||T1||/||T2|| : 4.2529 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 | | 0.963178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069935 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.061316 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.066926 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.054482 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053204 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.050963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194690 Printed all double excitations greater than 0.045778 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.994342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644680 17.542638 2 0.702410 19.113539 3 0.994341 27.057387 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.253570914859225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1938 % Double Excitation Contribution : 4.8062 % ||T1||/||T2|| : 4.4504 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 | | 0.963840 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.048883 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.048906 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.065544 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.049575 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.052130 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.071896 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056594 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.061151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5807 % Double Excitation Contribution : 5.4193 % ||T1||/||T2|| : 4.1776 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 | | 0.966864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.106295 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.060566 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.050887 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053120 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.049497 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194505 Printed all double excitations greater than 0.046559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7608 % Double Excitation Contribution : 5.2392 % ||T1||/||T2|| : 4.2529 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 | | 0.963178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069935 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.061316 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.066926 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.054482 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053204 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.050963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194690 Printed all double excitations greater than 0.045778 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= 0.702410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644649 17.541801 2 0.702397 19.113192 Converged root to diff. 0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.545514727834629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2628 % Double Excitation Contribution : 4.7372 % ||T1||/||T2|| : 4.4844 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 | | 0.964214 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.048268 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.048610 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064633 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.048972 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051835 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.071121 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056308 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195205 Printed all double excitations greater than 0.043530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6828 % Double Excitation Contribution : 5.3172 % ||T1||/||T2|| : 4.2198 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 | | 0.967336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.104642 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.059639 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.046121 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.050292 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.052825 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.048967 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046118 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644645 17.541688 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.603266416052335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2748 % Double Excitation Contribution : 4.7252 % ||T1||/||T2|| : 4.4903 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 | | 0.964280 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.048160 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.048556 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064471 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.048871 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051784 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.070987 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056257 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043475 ******************************************************************************* -------------------------- 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= 0.981673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5611510743 15.2696974838 2 0.6882748333 18.7289109299 3 0.9795359397 26.6545288014 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.686760549865980 @@ 3 2 -106.559636790947607 @@ 3 3 -106.268375684553249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0356 % Double Excitation Contribution (+/-): 0.1710 % / 0.7934 % ||T1||/||T2|| : 10.1336 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 | | 0.950557 | | 7 5 | 2 1 | 32 | | -0.247433 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024691 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023121 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024807 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021968 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.025689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4288 % Double Excitation Contribution (+/-): 0.3449 % / 1.2263 % ||T1||/||T2|| : 7.9149 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 | | 0.975142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032741 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031128 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029299 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.025762 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.026568 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026060 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3566 % Double Excitation Contribution (+/-): 0.4185 % / 1.2250 % ||T1||/||T2|| : 7.7361 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 | | 0.952403 | | 7 5 | 2 1 | 32 | | -0.216046 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029033 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.027250 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.030790 | | 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.027414 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.027135 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025639 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.979536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561149 15.269633 2 0.688270 18.728787 3 0.979532 26.654418 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.268379745418741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0356 % Double Excitation Contribution (+/-): 0.1710 % / 0.7934 % ||T1||/||T2|| : 10.1336 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 | | 0.950557 | | 7 5 | 2 1 | 32 | | -0.247433 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024691 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023121 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024807 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021968 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.025689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4288 % Double Excitation Contribution (+/-): 0.3449 % / 1.2263 % ||T1||/||T2|| : 7.9149 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 | | 0.975141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032741 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031128 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029299 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.025762 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.026568 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026060 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3566 % Double Excitation Contribution (+/-): 0.4185 % / 1.2250 % ||T1||/||T2|| : 7.7361 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 | | 0.952403 | | 7 5 | 2 1 | 32 | | -0.216047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029033 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.027250 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.030791 | | 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.027414 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.027135 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025639 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= 0.688270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561099 15.268271 2 0.688237 18.727883 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 -106.559674562652361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0475 % Double Excitation Contribution (+/-): 0.1689 % / 0.7835 % ||T1||/||T2|| : 10.1975 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 | | 0.950645 | | 7 5 | 2 1 | 32 | | -0.247132 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024346 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.022881 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024687 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021867 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.025418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4574 % Double Excitation Contribution (+/-): 0.3382 % / 1.2044 % ||T1||/||T2|| : 7.9890 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 | | 0.975190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032235 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.030669 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029021 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.025469 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.026425 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025782 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024841 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561088 15.267989 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.686823342854154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0523 % Double Excitation Contribution (+/-): 0.1682 % / 0.7796 % ||T1||/||T2|| : 10.2233 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 | | 0.950694 | | 7 5 | 2 1 | 32 | | -0.247023 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024219 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.022785 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024636 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021828 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.025301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019470 ******************************************************************************* -------------------------- 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= 1.219102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9892684972 26.9193651645 2 0.9924471946 27.0058619216 3 1.1759901946 32.0003210133 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.258643126994883 @@ 4 2 -106.255464429563489 @@ 4 3 -106.071921429577529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0945 % Double Excitation Contribution : 4.9055 % ||T1||/||T2|| : 4.4029 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 | | 0.688041 | | 3 2 | 1 1 | 7 | | 0.688041 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049266 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046607 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050787 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.046532 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.050787 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.046532 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046607 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195033 Printed all double excitations greater than 0.044297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9800 % Double Excitation Contribution : 5.0200 % ||T1||/||T2|| : 4.3498 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 | | -0.687678 | | 3 2 | 1 1 | 7 | | 0.687678 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050204 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.046545 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.050204 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.046545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194915 Printed all double excitations greater than 0.044811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1317 % Double Excitation Contribution : 84.8683 % ||T1||/||T2|| : 0.4223 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 | | 0.383851 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.636553 | | 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.197287 | | 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.197287 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.519109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.077799 Printed all double excitations greater than 0.184248 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= 1.175990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.989277 26.919584 2 0.992453 27.006024 3 1.176954 32.026559 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= 1.176954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.989277 26.919598 2 0.992454 27.006038 3 1.176933 32.025982 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.070978412515117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1111 % Double Excitation Contribution : 4.8889 % ||T1||/||T2|| : 4.4107 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 | | 0.688101 | | 3 2 | 1 1 | 7 | | 0.688101 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049170 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046506 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050642 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.046404 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.050642 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.046404 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046506 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195050 Printed all double excitations greater than 0.044222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9973 % Double Excitation Contribution : 5.0027 % ||T1||/||T2|| : 4.3577 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 | | -0.687740 | | 3 2 | 1 1 | 7 | | 0.687740 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050059 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.046415 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.050059 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.046415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194933 Printed all double excitations greater than 0.044733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6433 % Double Excitation Contribution : 84.3567 % ||T1||/||T2|| : 0.4306 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 | | 0.390478 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.634109 | | 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.196968 | | 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.196968 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.517331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.079103 Printed all double excitations greater than 0.183692 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.992454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.989325 26.920893 2 0.992495 27.007163 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.255416633451361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1768 % Double Excitation Contribution : 4.8232 % ||T1||/||T2|| : 4.4422 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 | | 0.688338 | | 3 2 | 1 1 | 7 | | 0.688338 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048824 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046158 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050083 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.045878 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.050083 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.045878 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046158 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0672 % Double Excitation Contribution : 4.9328 % ||T1||/||T2|| : 4.3901 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 | | -0.687994 | | 3 2 | 1 1 | 7 | | 0.687994 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.049515 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.045904 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.049515 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.045904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044420 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.989325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.989323 26.920858 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.258588268458709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1768 % Double Excitation Contribution : 4.8232 % ||T1||/||T2|| : 4.4422 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 | | 0.688338 | | 3 2 | 1 1 | 7 | | 0.688338 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048824 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046158 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050083 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.045878 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.050083 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.045878 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046158 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043924 ******************************************************************************* -------------------------- 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= 1.210989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9761835098 26.5633045446 2 0.9940399024 27.0492017051 3 1.2099073860 32.9232547384 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.271728114408020 @@ 4 2 -106.253871721777841 @@ 4 3 -106.038004238229490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5034 % Double Excitation Contribution (+/-): 0.3467 % / 1.1499 % ||T1||/||T2|| : 8.1128 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 | | 0.699001 | | 3 2 | 1 1 | 7 | | 0.699001 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.026150 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.026150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3660 % Double Excitation Contribution (+/-): 0.3587 % / 1.2753 % ||T1||/||T2|| : 7.7587 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 | | -0.699851 | | 3 2 | 1 1 | 7 | | 0.699851 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.026307 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.026307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2257 % Double Excitation Contribution (+/-): 0.3055 % / 1.4688 % ||T1||/||T2|| : 7.4404 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 | | 0.985513 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.034823 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.034823 | | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.028405 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.028921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198218 Printed all double excitations greater than 0.026641 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= 1.209907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976181 26.563243 2 0.994038 27.049139 3 1.209906 32.923222 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.038005445692121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5034 % Double Excitation Contribution (+/-): 0.3467 % / 1.1499 % ||T1||/||T2|| : 8.1128 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 | | 0.699001 | | 3 2 | 1 1 | 7 | | 0.699001 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.026150 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.026150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3660 % Double Excitation Contribution (+/-): 0.3587 % / 1.2753 % ||T1||/||T2|| : 7.7587 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 | | -0.699851 | | 3 2 | 1 1 | 7 | | 0.699851 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.026307 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.026307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2257 % Double Excitation Contribution (+/-): 0.3055 % / 1.4688 % ||T1||/||T2|| : 7.4404 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 | | 0.985513 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.034823 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.034823 | | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.028405 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.028921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198218 Printed all double excitations greater than 0.026641 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.994038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976195 26.563607 2 0.994090 27.050566 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.253821582597723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5299 % Double Excitation Contribution (+/-): 0.3397 % / 1.1304 % ||T1||/||T2|| : 8.1866 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 | | 0.699093 | | 3 2 | 1 1 | 7 | | 0.699093 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.025806 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.025806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3958 % Double Excitation Contribution (+/-): 0.3514 % / 1.2529 % ||T1||/||T2|| : 7.8316 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 | | -0.699957 | | 3 2 | 1 1 | 7 | | 0.699957 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.025948 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.025948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025332 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.976195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976195 26.563617 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.271716636206719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5316 % Double Excitation Contribution (+/-): 0.3393 % / 1.1291 % ||T1||/||T2|| : 8.1915 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 | | 0.699099 | | 3 2 | 1 1 | 7 | | 0.699099 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.025787 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.025787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024236 ******************************************************************************* -------------------------- 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= 0.791459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6803228550 18.5125265931 2 0.7191015543 19.5677486811 3 0.7904356438 21.5088479970 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.567588769250307 @@ 5 2 -106.528810069868570 @@ 5 3 -106.457475980398215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9156 % Double Excitation Contribution : 5.0844 % ||T1||/||T2|| : 4.3206 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 | | 0.920424 | | 5 1 | 1 2 | 15 | | 0.266389 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049285 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.058458 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113600 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.047439 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.047439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194849 Printed all double excitations greater than 0.045097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3255 % Double Excitation Contribution : 5.6745 % ||T1||/||T2|| : 4.0771 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 | | -0.246457 | | 1 5 | 2 1 | 46 | | 0.515025 | | 5 1 | 1 2 | 15 | | 0.782462 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063991 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.061574 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.093689 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194243 Printed all double excitations greater than 0.047642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3089 % Double Excitation Contribution : 5.6911 % ||T1||/||T2|| : 4.0708 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 | | 0.824539 | | 5 1 | 1 2 | 15 | | -0.481494 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.049488 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.049998 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.049998 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.049488 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.099188 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.053589 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.055589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194225 Printed all double excitations greater than 0.047712 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= 0.790436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.680323 18.512524 2 0.719101 19.567735 3 0.790435 21.508834 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 -106.457476478206885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9156 % Double Excitation Contribution : 5.0844 % ||T1||/||T2|| : 4.3206 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 | | 0.920425 | | 5 1 | 1 2 | 15 | | 0.266388 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049285 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.058458 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113600 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.047439 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.047439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194849 Printed all double excitations greater than 0.045097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3255 % Double Excitation Contribution : 5.6745 % ||T1||/||T2|| : 4.0771 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 | | -0.246453 | | 1 5 | 2 1 | 46 | | 0.515026 | | 5 1 | 1 2 | 15 | | 0.782463 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063991 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.061574 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.093689 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194243 Printed all double excitations greater than 0.047642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3089 % Double Excitation Contribution : 5.6911 % ||T1||/||T2|| : 4.0708 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 | | 0.824539 | | 5 1 | 1 2 | 15 | | -0.481493 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.049488 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.049998 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.049998 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.049488 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.099188 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.053589 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.055589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194225 Printed all double excitations greater than 0.047712 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= 0.719101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.680336 18.512884 2 0.719106 19.567878 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.528805317955303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9341 % Double Excitation Contribution : 5.0659 % ||T1||/||T2|| : 4.3289 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 | | 0.920516 | | 5 1 | 1 2 | 15 | | 0.266446 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049210 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.058375 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113276 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.047322 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.047322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194868 Printed all double excitations greater than 0.045015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3489 % Double Excitation Contribution : 5.6511 % ||T1||/||T2|| : 4.0860 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 | | -0.246451 | | 1 5 | 2 1 | 46 | | 0.515064 | | 5 1 | 1 2 | 15 | | 0.782588 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063785 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.061443 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.093433 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194267 Printed all double excitations greater than 0.047544 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.680336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.680344 18.513088 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.567568122106621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9440 % Double Excitation Contribution : 5.0560 % ||T1||/||T2|| : 4.3334 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 | | 0.920570 | | 5 1 | 1 2 | 15 | | 0.266459 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049166 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.058328 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113107 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.047252 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.047252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044971 ******************************************************************************* -------------------------- 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= 0.784223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6197978220 16.8655566681 2 0.7039997873 19.1568086969 3 0.7832123618 21.3122924961 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.628113802166396 @@ 5 2 -106.543911836874102 @@ 5 3 -106.464699262364789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2353 % Double Excitation Contribution (+/-): 0.1553 % / 0.6094 % ||T1||/||T2|| : 11.3918 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 | | 0.847882 | | 5 1 | 1 2 | 15 | | 0.472081 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004184 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003749 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007770 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006869 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004734 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007101 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003634 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005901 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008772 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004857 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007782 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010326 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004453 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003761 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010326 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004453 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009933 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003672 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009316 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006826 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004957 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005347 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008387 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015570 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009957 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017437 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004179 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005326 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005347 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008387 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015570 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006826 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009957 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017437 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004179 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005326 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004957 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013028 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004564 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013028 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004564 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.011218 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014612 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.010110 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004003 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004340 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006209 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004024 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009798 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006058 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007298 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004156 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003891 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009864 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003988 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007768 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.007392 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008812 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004247 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004301 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.010656 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009758 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010572 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004011 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006811 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006673 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006181 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011636 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007864 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008651 | | 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003588 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.010183 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004674 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005237 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004312 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.005105 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.006181 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004247 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.010656 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004301 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009758 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010572 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004011 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006811 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006673 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011636 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007864 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008651 | | 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003588 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006181 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.010183 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004674 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005237 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004312 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.005105 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.006181 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005105 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.003498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5472 % Double Excitation Contribution (+/-): 0.2743 % / 1.1785 % ||T1||/||T2|| : 8.2361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.465173 | | 1 5 | 2 1 | 46 | | 0.595454 | | 5 1 | 1 2 | 15 | | 0.638111 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.032409 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.029988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1285 % Double Excitation Contribution (+/-): 0.3974 % / 1.4741 % ||T1||/||T2|| : 7.2410 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 | | 0.781292 | | 5 1 | 1 2 | 15 | | -0.569892 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.039671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027361 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= 0.783212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619797 16.865531 2 0.703998 19.156754 3 0.783210 21.312230 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.464701573839776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2353 % Double Excitation Contribution (+/-): 0.1553 % / 0.6094 % ||T1||/||T2|| : 11.3918 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 | | 0.847882 | | 5 1 | 1 2 | 15 | | 0.472081 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004184 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003749 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007770 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006869 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004734 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007101 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003634 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005901 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008772 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004857 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007782 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010326 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004453 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003762 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010326 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004453 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009933 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003672 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009316 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006826 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004957 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005347 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008387 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015570 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009957 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017437 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004179 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005326 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005347 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008387 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015570 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006826 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009957 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017437 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004179 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005326 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004957 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013028 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004564 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013028 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004564 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.011218 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014612 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.010110 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004003 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004340 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006209 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004024 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009798 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006058 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007298 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004156 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003891 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009864 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003988 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007768 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.007392 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008812 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004247 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004301 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.010656 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009758 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010572 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004011 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006811 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006673 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006181 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011636 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007864 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008651 | | 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003588 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.010183 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004674 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005237 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004312 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.005105 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.006181 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004247 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.010656 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004301 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009758 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010572 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004011 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006811 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006673 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011636 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007864 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008651 | | 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003588 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006181 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.010183 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004674 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005237 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004312 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.005105 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.006181 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005105 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.003498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5472 % Double Excitation Contribution (+/-): 0.2743 % / 1.1785 % ||T1||/||T2|| : 8.2361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.465174 | | 1 5 | 2 1 | 46 | | 0.595448 | | 5 1 | 1 2 | 15 | | 0.638116 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.032409 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.029988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1285 % Double Excitation Contribution (+/-): 0.3974 % / 1.4741 % ||T1||/||T2|| : 7.2410 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 | | 0.781296 | | 5 1 | 1 2 | 15 | | -0.569888 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.039671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027361 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= 0.703998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619777 16.864990 2 0.703974 19.156110 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.543937503600461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2377 % Double Excitation Contribution (+/-): 0.1547 % / 0.6076 % ||T1||/||T2|| : 11.4096 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 | | 0.847825 | | 5 1 | 1 2 | 15 | | 0.472196 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004171 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003745 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007767 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006853 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004725 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007096 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003633 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005897 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008744 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004838 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007782 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010298 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004451 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003760 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010298 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004451 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009905 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003660 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009301 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006822 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004960 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005342 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008366 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015534 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009944 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017416 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004177 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005325 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005342 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008366 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015534 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006822 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009944 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017416 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004177 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005325 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004960 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012998 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004562 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012998 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004562 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.011171 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014583 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.010104 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004002 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004336 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006207 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004018 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009786 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006051 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007294 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004152 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003889 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009835 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003985 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007767 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.007363 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008793 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004244 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004295 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.010635 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009748 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010542 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004010 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006801 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006669 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006172 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011611 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007858 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008628 | | 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003585 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.010157 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004667 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005234 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004309 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.005097 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.006172 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004244 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.010635 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004295 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009748 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010542 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004010 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006801 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006669 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011611 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007858 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008628 | | 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003585 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006172 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.010157 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004667 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005234 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004309 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.005097 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.006172 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005097 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.003492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5540 % Double Excitation Contribution (+/-): 0.2728 % / 1.1732 % ||T1||/||T2|| : 8.2557 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 | | -0.465346 | | 1 5 | 2 1 | 46 | | 0.595405 | | 5 1 | 1 2 | 15 | | 0.638086 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.032277 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.029887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024050 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619763 16.864609 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.628148623397820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2405 % Double Excitation Contribution (+/-): 0.1541 % / 0.6054 % ||T1||/||T2|| : 11.4309 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 | | 0.847838 | | 5 1 | 1 2 | 15 | | 0.472218 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004160 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003742 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007765 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006838 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004716 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007093 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003634 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005896 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008697 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004812 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007781 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010262 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004449 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003758 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010262 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004449 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009863 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003646 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009282 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006818 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004957 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005337 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008342 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015492 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009932 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017394 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004177 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005325 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005337 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008342 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015492 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006818 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009932 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017394 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004177 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005325 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004957 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012964 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004562 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012964 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004562 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.011117 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014554 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.010099 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004001 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004324 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006206 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004014 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009777 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006046 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007292 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004148 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003889 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009793 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003979 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007766 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.007329 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008763 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004242 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004287 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.010609 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009734 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010502 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004008 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006787 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006662 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006163 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011578 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007848 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008601 | | 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003582 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.010124 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004656 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005229 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004308 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.005088 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.006163 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004242 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.010609 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004287 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009734 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010502 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004008 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006787 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006662 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011578 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007848 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008601 | | 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003582 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006163 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.010124 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004656 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005229 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004308 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.005088 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.006163 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005088 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.003486 ******************************************************************************* -------------------------- 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= 1.043978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6334073294 17.2358902017 2 0.6753547324 18.3773371006 3 1.0405857551 28.3157787844 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.614504294808512 @@ 6 2 -106.572556891834637 @@ 6 3 -106.207325869147823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6979 % Double Excitation Contribution : 5.3021 % ||T1||/||T2|| : 4.2262 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 | | 0.426015 | | 6 1 | 1 2 | 9 | | 0.859024 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.059444 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.048601 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.072590 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.062527 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194626 Printed all double excitations greater than 0.046053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4100 % Double Excitation Contribution : 4.5900 % ||T1||/||T2|| : 4.5592 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 | | 0.875796 | | 6 1 | 1 2 | 9 | | -0.410021 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.044091 | | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.046723 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.046347 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.046404 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.047221 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.060166 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.051549 | | 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | -0.044754 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.063470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8692 % Double Excitation Contribution : 6.1308 % ||T1||/||T2|| : 3.9130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.950906 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058281 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.063394 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054337 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.095639 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.058958 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.067832 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.063109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193772 Printed all double excitations greater than 0.049521 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= 1.040586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633405 17.235831 2 0.675353 18.377294 3 1.040584 28.315741 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -106.207327266037865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6979 % Double Excitation Contribution : 5.3021 % ||T1||/||T2|| : 4.2262 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 | | 0.426010 | | 6 1 | 1 2 | 9 | | 0.859026 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.059444 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.048602 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.072590 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.062527 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194626 Printed all double excitations greater than 0.046053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4100 % Double Excitation Contribution : 4.5900 % ||T1||/||T2|| : 4.5592 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 | | 0.875801 | | 6 1 | 1 2 | 9 | | -0.410010 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.044090 | | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.046723 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.046348 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.046404 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.047221 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.060166 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.051549 | | 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | -0.044755 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.063470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8692 % Double Excitation Contribution : 6.1308 % ||T1||/||T2|| : 3.9130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.950906 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058281 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.063394 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054337 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.095639 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.058958 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.067832 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.063109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193772 Printed all double excitations greater than 0.049521 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= 0.675353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633359 17.234569 2 0.675345 18.377063 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.572566968950824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7998 % Double Excitation Contribution : 5.2002 % ||T1||/||T2|| : 4.2697 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 | | 0.426583 | | 6 1 | 1 2 | 9 | | 0.859340 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.058658 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.048294 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.071745 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.061262 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5070 % Double Excitation Contribution : 4.4930 % ||T1||/||T2|| : 4.6105 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 | | 0.876273 | | 6 1 | 1 2 | 9 | | -0.410177 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.043476 | | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.046411 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.045665 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.045783 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.046888 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.059238 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.050790 | | 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | -0.044482 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.062345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042393 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633356 17.234488 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -106.614555814802628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8097 % Double Excitation Contribution : 5.1903 % ||T1||/||T2|| : 4.2740 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 | | 0.426601 | | 6 1 | 1 2 | 9 | | 0.859388 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.058586 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.048266 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.071659 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.061146 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194741 Printed all double excitations greater than 0.045564 ******************************************************************************* -------------------------- 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= 1.033354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5915356114 16.0965027956 2 0.6664162460 18.1341085141 3 1.0305789987 28.0434810919 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.656376012813567 @@ 6 2 -106.581495378191690 @@ 6 3 -106.217332625525998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8467 % Double Excitation Contribution (+/-): 0.2317 % / 0.9216 % ||T1||/||T2|| : 9.2578 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 | | 0.250194 | | 6 1 | 1 2 | 9 | | 0.927213 | | 6 1 | 2 2 | 10 | | -0.244587 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025039 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.023603 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021813 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023592 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6877 % Double Excitation Contribution (+/-): 0.2150 % / 1.0973 % ||T1||/||T2|| : 8.6718 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 | | 0.958304 | | 6 1 | 1 2 | 9 | | -0.221751 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.025087 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.024316 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024710 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025267 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.022917 | | 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.024136 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.043112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1554 % Double Excitation Contribution (+/-): 0.4170 % / 1.4275 % ||T1||/||T2|| : 7.2948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.929835 | | 6 1 | 2 2 | 10 | | -0.297126 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.031606 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.035754 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.043125 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (+) 3044 | 0.027975 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.034369 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.031634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027163 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= 1.030579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591531 16.096379 2 0.666412 18.133988 3 1.030573 28.043314 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 -106.217338772167707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8467 % Double Excitation Contribution (+/-): 0.2317 % / 0.9216 % ||T1||/||T2|| : 9.2578 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 | | 0.250187 | | 6 1 | 1 2 | 9 | | 0.927215 | | 6 1 | 2 2 | 10 | | -0.244588 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025039 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.023603 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021813 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023592 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6877 % Double Excitation Contribution (+/-): 0.2150 % / 1.0973 % ||T1||/||T2|| : 8.6718 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 | | 0.958304 | | 6 1 | 1 2 | 9 | | -0.221752 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.025087 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.024316 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024710 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025267 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.022917 | | 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.024136 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.043112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1554 % Double Excitation Contribution (+/-): 0.4170 % / 1.4275 % ||T1||/||T2|| : 7.2948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.929835 | | 6 1 | 2 2 | 10 | | -0.297128 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.031606 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.035754 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.043125 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (+) 3044 | 0.027975 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.034369 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.031634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027163 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= 0.666412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591459 16.094412 2 0.666374 18.132967 Converged root to diff. 0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.581537343508515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8684 % Double Excitation Contribution (+/-): 0.2271 % / 0.9044 % ||T1||/||T2|| : 9.3473 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 | | 0.250558 | | 6 1 | 1 2 | 9 | | 0.927306 | | 6 1 | 2 2 | 10 | | -0.244303 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024882 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.023287 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021687 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023315 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7136 % Double Excitation Contribution (+/-): 0.2111 % / 1.0753 % ||T1||/||T2|| : 8.7601 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 | | 0.958081 | | 6 1 | 1 2 | 9 | | -0.223147 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.024920 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.023964 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024375 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025086 | | 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.023750 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.042392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022684 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591447 16.094087 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -106.656464803079643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8717 % Double Excitation Contribution (+/-): 0.2264 % / 0.9019 % ||T1||/||T2|| : 9.3611 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 | | 0.250533 | | 6 1 | 1 2 | 9 | | 0.927344 | | 6 1 | 2 2 | 10 | | -0.244255 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024859 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.023245 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021666 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023279 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021244 ******************************************************************************* -------------------------- 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= 1.043978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6334073294 17.2358902017 2 0.6753547324 18.3773371007 3 1.0405857551 28.3157787844 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.614504294808512 @@ 7 2 -106.572556891834608 @@ 7 3 -106.207325869147823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6979 % Double Excitation Contribution : 5.3021 % ||T1||/||T2|| : 4.2262 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 | | 0.426015 | | 7 1 | 1 2 | 9 | | 0.859024 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.048601 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.059444 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.072590 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.062527 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194626 Printed all double excitations greater than 0.046053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4100 % Double Excitation Contribution : 4.5900 % ||T1||/||T2|| : 4.5592 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 | | 0.875796 | | 7 1 | 1 2 | 9 | | -0.410021 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.047221 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.046404 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.060166 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.044091 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.046347 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.046723 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.051549 | | 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | -0.044754 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.063470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8692 % Double Excitation Contribution : 6.1308 % ||T1||/||T2|| : 3.9130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.950906 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058281 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.058958 | | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.067832 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.063109 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054337 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.063394 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.095639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193772 Printed all double excitations greater than 0.049521 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= 1.040586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633405 17.235831 2 0.675353 18.377294 3 1.040584 28.315741 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -106.207327266037822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6979 % Double Excitation Contribution : 5.3021 % ||T1||/||T2|| : 4.2262 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 | | 0.426010 | | 7 1 | 1 2 | 9 | | 0.859026 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.048602 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.059444 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.072590 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.062527 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194626 Printed all double excitations greater than 0.046053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4100 % Double Excitation Contribution : 4.5900 % ||T1||/||T2|| : 4.5592 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 | | 0.875801 | | 7 1 | 1 2 | 9 | | -0.410010 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.047221 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.046404 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.060166 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.044090 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.046348 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.046723 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.051549 | | 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | -0.044755 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.063470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8692 % Double Excitation Contribution : 6.1308 % ||T1||/||T2|| : 3.9130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.950906 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058281 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.058958 | | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.067832 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.063109 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054337 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.063394 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.095639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193772 Printed all double excitations greater than 0.049521 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= 0.675353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633359 17.234569 2 0.675345 18.377063 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.572566968950795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7998 % Double Excitation Contribution : 5.2002 % ||T1||/||T2|| : 4.2697 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 | | 0.426583 | | 7 1 | 1 2 | 9 | | 0.859340 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.048294 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.058658 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.071745 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.061262 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5070 % Double Excitation Contribution : 4.4930 % ||T1||/||T2|| : 4.6105 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 | | 0.876273 | | 7 1 | 1 2 | 9 | | -0.410177 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.046888 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.045783 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.059238 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.043476 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.045665 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.046411 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.050790 | | 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | -0.044482 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.062345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042393 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633356 17.234488 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -106.614555814802628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8097 % Double Excitation Contribution : 5.1903 % ||T1||/||T2|| : 4.2740 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 | | 0.426601 | | 7 1 | 1 2 | 9 | | 0.859388 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.048266 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.058586 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.071659 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.061146 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194741 Printed all double excitations greater than 0.045564 ******************************************************************************* -------------------------- 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= 1.033354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5915356114 16.0965027956 2 0.6664162460 18.1341085141 3 1.0305789987 28.0434810919 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.656376012813567 @@ 7 2 -106.581495378191647 @@ 7 3 -106.217332625525984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8467 % Double Excitation Contribution (+/-): 0.2317 % / 0.9216 % ||T1||/||T2|| : 9.2578 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 | | 0.250194 | | 7 1 | 1 2 | 9 | | 0.927213 | | 7 1 | 2 2 | 10 | | -0.244587 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.023603 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021813 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025039 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023592 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6877 % Double Excitation Contribution (+/-): 0.2150 % / 1.0973 % ||T1||/||T2|| : 8.6718 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 | | 0.958304 | | 7 1 | 1 2 | 9 | | -0.221751 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025267 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024710 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.024316 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.025087 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.022917 | | 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.024136 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.043112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1554 % Double Excitation Contribution (+/-): 0.4170 % / 1.4275 % ||T1||/||T2|| : 7.2948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.929835 | | 7 1 | 2 2 | 10 | | -0.297126 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.043125 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (+) 4126 | 0.027975 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.034369 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.031634 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.031606 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.035754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027163 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= 1.030579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591531 16.096379 2 0.666412 18.133988 3 1.030573 28.043314 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 -106.217338772167693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8467 % Double Excitation Contribution (+/-): 0.2317 % / 0.9216 % ||T1||/||T2|| : 9.2578 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 | | 0.250187 | | 7 1 | 1 2 | 9 | | 0.927215 | | 7 1 | 2 2 | 10 | | -0.244588 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.023603 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021813 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025039 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023592 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6877 % Double Excitation Contribution (+/-): 0.2150 % / 1.0973 % ||T1||/||T2|| : 8.6718 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 | | 0.958304 | | 7 1 | 1 2 | 9 | | -0.221752 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025267 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024710 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.024316 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.025087 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.022917 | | 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.024136 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.043112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1554 % Double Excitation Contribution (+/-): 0.4170 % / 1.4275 % ||T1||/||T2|| : 7.2948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.929835 | | 7 1 | 2 2 | 10 | | -0.297128 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.043125 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (+) 4126 | 0.027975 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.034369 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.031634 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.031606 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.035754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027163 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= 0.666412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591459 16.094412 2 0.666374 18.132967 Converged root to diff. 0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.581537343508472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8684 % Double Excitation Contribution (+/-): 0.2271 % / 0.9044 % ||T1||/||T2|| : 9.3473 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 | | 0.250558 | | 7 1 | 1 2 | 9 | | 0.927306 | | 7 1 | 2 2 | 10 | | -0.244303 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.023287 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021687 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024882 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023315 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7136 % Double Excitation Contribution (+/-): 0.2111 % / 1.0753 % ||T1||/||T2|| : 8.7601 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 | | 0.958081 | | 7 1 | 1 2 | 9 | | -0.223147 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025086 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024375 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.023964 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.024920 | | 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.023750 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.042392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022684 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591447 16.094087 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -106.656464803079643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8717 % Double Excitation Contribution (+/-): 0.2264 % / 0.9019 % ||T1||/||T2|| : 9.3611 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 | | 0.250533 | | 7 1 | 1 2 | 9 | | 0.927344 | | 7 1 | 2 2 | 10 | | -0.244255 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.023245 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021666 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024859 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023279 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021244 ******************************************************************************* -------------------------- 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= 1.200534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9177986808 24.9745725314 2 0.9184433791 24.9921156633 3 1.1987675055 32.6201231715 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.330112943380243 @@ 8 2 -106.329468245127671 @@ 8 3 -106.049144118673880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0630 % Double Excitation Contribution : 4.9370 % ||T1||/||T2|| : 4.3881 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 | | 0.668936 | | 7 2 | 1 1 | 7 | | 0.668936 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.066192 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.066192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.195001 Printed all double excitations greater than 0.044439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3908 % Double Excitation Contribution : 3.6092 % ||T1||/||T2|| : 5.1679 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 | | -0.670193 | | 7 2 | 1 1 | 7 | | 0.670193 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.039733 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.039733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5114 % Double Excitation Contribution : 7.4886 % ||T1||/||T2|| : 3.5148 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 | | 0.959090 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.056938 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.056575 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.099878 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.056575 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.099878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192366 Printed all double excitations greater than 0.054731 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= 1.198768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.917798 24.974562 2 0.918442 24.992081 3 1.198769 32.620171 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.049142346928519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0630 % Double Excitation Contribution : 4.9370 % ||T1||/||T2|| : 4.3881 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 | | 0.668936 | | 7 2 | 1 1 | 7 | | 0.668936 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.066192 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.066192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.195001 Printed all double excitations greater than 0.044439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3908 % Double Excitation Contribution : 3.6092 % ||T1||/||T2|| : 5.1679 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 | | -0.670193 | | 7 2 | 1 1 | 7 | | 0.670193 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.039733 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.039733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5114 % Double Excitation Contribution : 7.4886 % ||T1||/||T2|| : 3.5148 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 | | 0.959090 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.056938 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.056575 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.099878 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.056575 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.099878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192366 Printed all double excitations greater than 0.054731 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.918442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.917913 24.977673 2 0.918437 24.991949 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.329474371354237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1635 % Double Excitation Contribution : 4.8365 % ||T1||/||T2|| : 4.4358 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 | | 0.669315 | | 7 2 | 1 1 | 7 | | 0.669315 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064845 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4475 % Double Excitation Contribution : 3.5525 % ||T1||/||T2|| : 5.2105 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 | | -0.670421 | | 7 2 | 1 1 | 7 | | 0.670421 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.039216 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.039216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037696 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.917913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.917913 24.977671 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 -106.329999082385697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1635 % Double Excitation Contribution : 4.8365 % ||T1||/||T2|| : 4.4358 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 | | 0.669315 | | 7 2 | 1 1 | 7 | | 0.669315 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064845 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043984 ******************************************************************************* -------------------------- 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= 1.177484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8931745188 24.3045149963 2 0.9144736090 24.8840927236 3 1.1593837602 31.5484369467 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.354737105457673 @@ 8 2 -106.333438015236339 @@ 8 3 -106.088527863967329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9775 % Double Excitation Contribution (+/-): 0.2426 % / 0.7800 % ||T1||/||T2|| : 9.8386 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 | | 0.667482 | | 6 3 | 2 1 | 16 | | -0.209464 | | 7 2 | 1 1 | 7 | | 0.667482 | | 7 2 | 2 1 | 8 | | -0.209464 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004668 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004827 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004827 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004668 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011073 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006604 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004432 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004428 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010109 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006071 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004365 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008079 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006824 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006988 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005780 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006563 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009764 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007229 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012617 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005038 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004762 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007949 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004731 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006870 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005696 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005622 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004432 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004428 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007229 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008079 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006824 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006988 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005780 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010109 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006071 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006563 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009764 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004365 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012617 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005038 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006870 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005696 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007949 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004731 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004762 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005622 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004931 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004297 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004256 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006030 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005586 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004736 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018803 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006796 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006507 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.013063 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016365 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010016 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014326 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015632 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005285 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006751 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004197 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.006072 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005888 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008430 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006301 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007746 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004240 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017404 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008381 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005894 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008370 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005455 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004135 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005344 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005455 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004931 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004297 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004256 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006030 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005586 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004736 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011073 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015632 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005285 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006604 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006751 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004197 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.013063 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016365 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.010016 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014326 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.006072 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018803 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006796 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006507 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017404 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005888 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008430 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006301 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007746 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004240 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008381 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005894 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008370 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004135 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.004045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4294 % Double Excitation Contribution (+/-): 0.2941 % / 1.2764 % ||T1||/||T2|| : 7.9165 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 | | 0.676427 | | 7 2 | 1 1 | 7 | | -0.676427 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035232 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3487 % Double Excitation Contribution (+/-): 0.4080 % / 23.2433 % ||T1||/||T2|| : 1.7967 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 | | 0.868175 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.295013 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.104685 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.295013 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.104685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.174755 Printed all double excitations greater than 0.097265 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= 1.159384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.893168 24.304350 2 0.914482 24.884314 3 1.159640 31.555409 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= 1.159640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.893169 24.304361 2 0.914482 24.884325 3 1.159639 31.555373 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.088272958168488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9786 % Double Excitation Contribution (+/-): 0.2422 % / 0.7792 % ||T1||/||T2|| : 9.8441 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 | | 0.667491 | | 6 3 | 2 1 | 16 | | -0.209446 | | 7 2 | 1 1 | 7 | | 0.667491 | | 7 2 | 2 1 | 8 | | -0.209446 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004666 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004826 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004826 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004666 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011061 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006603 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004430 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004424 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010105 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006071 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004365 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008075 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006821 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006985 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005780 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006560 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009762 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007227 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012603 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005035 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004760 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007946 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004730 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006869 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005694 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005621 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004430 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004424 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007227 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008075 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006821 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006985 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005780 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010105 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006071 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006560 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009762 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004365 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012603 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005035 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006869 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005694 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007946 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004730 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004760 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005621 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004925 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004292 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004255 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006029 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005584 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004734 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018787 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006794 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006506 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.013047 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016348 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010004 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014311 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015617 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005283 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006750 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004197 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.006071 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005885 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008427 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006301 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007746 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004240 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017386 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008376 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005892 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008368 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005455 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004131 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005339 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005455 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004925 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004292 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004255 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006029 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005584 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004734 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011061 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015617 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005283 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006603 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006750 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004197 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.013047 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016348 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.010004 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014311 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.006071 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018787 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006794 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006506 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017386 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005885 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008427 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006301 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007746 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004240 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008376 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005892 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008368 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004131 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.004043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4313 % Double Excitation Contribution (+/-): 0.2937 % / 1.2750 % ||T1||/||T2|| : 7.9214 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 | | 0.676439 | | 7 2 | 1 1 | 7 | | -0.676439 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035203 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7361 % Double Excitation Contribution (+/-): 0.4036 % / 22.8603 % ||T1||/||T2|| : 1.8162 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 | | 0.870372 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.292362 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.103914 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.292362 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.103914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.175198 Printed all double excitations greater than 0.096465 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.914482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.893112 24.302818 2 0.914603 24.887610 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.914603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.893112 24.302823 2 0.914603 24.887614 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.333308609393072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9942 % Double Excitation Contribution (+/-): 0.2374 % / 0.7683 % ||T1||/||T2|| : 9.9210 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 | | 0.667566 | | 6 3 | 2 1 | 16 | | -0.209378 | | 7 2 | 1 1 | 7 | | 0.667566 | | 7 2 | 2 1 | 8 | | -0.209378 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004646 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004817 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004817 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004646 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010904 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006598 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004414 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004377 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010068 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006069 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004358 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008015 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006751 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006956 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005778 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006507 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009731 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007194 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012361 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.004982 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004742 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.004016 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007917 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004719 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006849 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005672 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005604 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004414 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004377 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007194 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008015 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006751 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006956 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005778 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010068 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006069 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006507 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009731 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004358 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012361 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.004982 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.004016 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006849 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005672 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007917 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004719 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004742 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005604 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004874 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004250 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004239 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006008 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005569 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004722 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018580 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006777 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006503 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.012787 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016087 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009820 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014089 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015422 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005269 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006745 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004195 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.006040 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005859 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008392 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006294 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007738 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004246 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017108 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008306 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005873 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008345 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005452 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004099 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005308 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005452 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004874 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004250 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004239 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006008 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005569 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004722 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010904 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015422 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005269 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006598 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006745 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004195 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.012787 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016087 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009820 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014089 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.006040 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018580 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006777 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006503 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017108 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005859 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008392 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006294 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007738 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004246 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008306 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005873 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008345 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004099 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.004012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4618 % Double Excitation Contribution (+/-): 0.2877 % / 1.2505 % ||T1||/||T2|| : 8.0008 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 | | 0.676563 | | 7 2 | 1 1 | 7 | | -0.676563 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.034523 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.034523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024805 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.893112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.893110 24.302772 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.354801171741300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9954 % Double Excitation Contribution (+/-): 0.2371 % / 0.7676 % ||T1||/||T2|| : 9.9267 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 | | 0.667571 | | 6 3 | 2 1 | 16 | | -0.209374 | | 7 2 | 1 1 | 7 | | 0.667571 | | 7 2 | 2 1 | 8 | | -0.209374 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004643 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004816 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004816 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004643 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010891 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006596 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004412 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004374 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010064 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006069 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004357 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008012 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006747 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006953 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005777 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006504 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009729 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007192 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012350 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.004981 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004742 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.004013 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007914 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004719 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006846 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005671 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005603 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004412 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004374 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007192 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008012 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006747 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006953 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005777 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010064 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006069 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006504 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009729 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004357 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012350 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.004981 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.004013 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006846 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005671 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007914 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004719 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004742 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005603 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004865 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004243 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004237 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006006 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005566 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004719 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018562 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006774 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006501 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.012773 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016072 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009809 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014076 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015405 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005267 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006743 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004194 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.006039 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005855 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008388 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006292 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007737 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004247 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017093 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008300 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005871 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008343 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005451 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004094 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005302 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005451 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004865 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004243 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004237 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006006 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005566 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004719 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010891 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015405 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005267 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006596 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006743 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004194 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.012773 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016072 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009809 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014076 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.006039 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018562 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006774 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006501 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017093 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005855 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008388 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006292 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007737 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004247 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008300 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005871 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008343 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004094 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.004009 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9296163123 Total MP2 energy: -107.2271138243 Total CC2 energy: -107.2280928957 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7145198 | 19.44307 | 156818.976 | 96.80 | | ^1Ag | 2 | 0.7395835 | 20.12509 | 162319.808 | 96.82 | | ^1Ag | 3 | 0.8146720 | 22.16835 | 178799.828 | 96.02 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6276228 | 17.07849 | 137747.292 | 99.50 | | ^3Ag | 2 | 0.7069677 | 19.23757 | 155161.481 | 98.76 | | ^3Ag | 3 | 0.7983546 | 21.72433 | 175218.571 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6472158 | 17.61164 | 142047.457 | 97.06 | | ^1B3u | 2 | 0.7060181 | 19.21173 | 154953.055 | 96.51 | | ^1B3u | 3 | 1.0005670 | 27.22681 | 219599.063 | 96.81 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5616697 | 15.28381 | 123272.260 | 99.35 | | ^3B3u | 2 | 0.6916743 | 18.82141 | 151804.954 | 98.95 | | ^3B3u | 3 | 0.9849423 | 26.80164 | 216169.841 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6472158 | 17.61164 | 142047.457 | 97.06 | | ^1B2u | 2 | 0.7060181 | 19.21173 | 154953.055 | 96.51 | | ^1B2u | 3 | 1.0005670 | 27.22681 | 219599.063 | 96.81 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5616697 | 15.28381 | 123272.260 | 99.35 | | ^3B2u | 2 | 0.6916743 | 18.82141 | 151804.954 | 98.95 | | ^3B2u | 3 | 0.9849423 | 26.80164 | 216169.841 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9965474 | 27.11743 | 218716.877 | 97.01 | | ^1B1g | 2 | 1.0006074 | 27.22791 | 219607.939 | 97.10 | | ^1B1g | 3 | 1.2354731 | 33.61893 | 271155.002 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9831576 | 26.75308 | 215778.148 | 99.08 | | ^3B1g | 2 | 1.0020156 | 27.26623 | 219917.008 | 99.00 | | ^3B1g | 3 | 1.2188759 | 33.16730 | 267512.335 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6839500 | 18.61123 | 150109.676 | 96.92 | | ^1B1u | 2 | 0.7218360 | 19.64216 | 158424.696 | 96.31 | | ^1B1u | 3 | 0.7895555 | 21.48490 | 173287.401 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6206238 | 16.88803 | 136211.169 | 99.49 | | ^3B1u | 2 | 0.7051489 | 19.18808 | 154762.296 | 99.00 | | ^3B1u | 3 | 0.7818862 | 21.27621 | 171604.194 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6367081 | 17.32571 | 139741.283 | 96.65 | | ^1B2g | 2 | 0.6769711 | 18.42132 | 148577.981 | 97.13 | | ^1B2g | 3 | 1.0458463 | 28.45893 | 229536.732 | 96.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5931812 | 16.14128 | 130188.221 | 99.20 | | ^3B2g | 2 | 0.6685907 | 18.19328 | 146738.694 | 99.15 | | ^3B2g | 3 | 1.0346159 | 28.15333 | 227071.934 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6367081 | 17.32571 | 139741.283 | 96.65 | | ^1B3g | 2 | 0.6769711 | 18.42132 | 148577.981 | 97.13 | | ^1B3g | 3 | 1.0458463 | 28.45893 | 229536.732 | 96.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5931812 | 16.14128 | 130188.221 | 99.20 | | ^3B3g | 2 | 0.6685907 | 18.19328 | 146738.694 | 99.15 | | ^3B3g | 3 | 1.0346159 | 28.15333 | 227071.934 | 98.77 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9223915 | 25.09955 | 202441.535 | 97.53 | | ^1Au | 2 | 0.9252321 | 25.17685 | 203064.969 | 97.26 | | ^1Au | 3 | 1.2084523 | 32.88366 | 265224.618 | 97.48 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8959984 | 24.38136 | 196648.927 | 99.26 | | ^3Au | 2 | 0.9228913 | 25.11315 | 202551.217 | 99.09 | | ^3Au | 3 | 1.1882918 | 32.33507 | 260799.909 | 99.31 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.5135730604 2 ^1Ag -106.4885094262 3 ^1Ag -106.4134209294 1 ^3Ag -106.6004700477 2 ^3Ag -106.5211251651 3 ^3Ag -106.4297383373 1 ^1B3u -106.5808770534 2 ^1B3u -106.5220748229 3 ^1B3u -106.2275259320 1 ^3B3u -106.6664231467 2 ^3B3u -106.5364186237 3 ^3B3u -106.2431506199 1 ^1B2u -106.5808770534 2 ^1B2u -106.5220748229 3 ^1B2u -106.2275259320 1 ^3B2u -106.6664231467 2 ^3B2u -106.5364186237 3 ^3B2u -106.2431506199 1 ^1B1g -106.2315454681 2 ^1B1g -106.2274854903 3 ^1B1g -105.9926197879 1 ^3B1g -106.2449353058 2 ^3B1g -106.2260772688 3 ^3B1g -106.0092170023 1 ^1B1u -106.5441428804 2 ^1B1u -106.5062568617 3 ^1B1u -106.4385373964 1 ^3B1u -106.6074691384 2 ^3B1u -106.5229439843 3 ^3B1u -106.4462066502 1 ^1B2g -106.5913847567 2 ^1B2g -106.5511217984 3 ^1B2g -106.1822465830 1 ^3B2g -106.6349117071 2 ^3B2g -106.5595022072 3 ^3B2g -106.1934770299 1 ^1B3g -106.5913847567 2 ^1B3g -106.5511217984 3 ^1B3g -106.1822465830 1 ^3B3g -106.6349117071 2 ^3B3g -106.5595022072 3 ^3B3g -106.1934770299 1 ^1Au -106.3057013867 2 ^1Au -106.3028608089 3 ^1Au -106.0196406067 1 ^3Au -106.3320944488 2 ^3Au -106.3052016354 3 ^3Au -106.0398010638 Total SCF energy: -106.9296163123 Total RSTAR energy: -107.2280928957 Total CCSD energy: -107.2398485556 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7141161 | 19.43209 | 156730.361 | 96.01 | | ^1Ag | 2 | 0.7370071 | 20.05498 | 161754.354 | 95.92 | | ^1Ag | 3 | 0.8154261 | 22.18887 | 178965.342 | 95.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6262898 | 17.04221 | 137454.728 | 99.37 | | ^3Ag | 2 | 0.7070542 | 19.23992 | 155180.462 | 98.62 | | ^3Ag | 3 | 0.7997650 | 21.76271 | 175528.128 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6446296 | 17.54126 | 141479.842 | 95.99 | | ^1B3u | 2 | 0.7032639 | 19.13679 | 154348.593 | 95.66 | | ^1B3u | 3 | 0.9971276 | 27.13322 | 218844.202 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5603123 | 15.24687 | 122974.345 | 99.18 | | ^3B3u | 2 | 0.6885926 | 18.73756 | 151128.615 | 98.74 | | ^3B3u | 3 | 0.9816729 | 26.71268 | 215452.301 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6446296 | 17.54126 | 141479.842 | 95.99 | | ^1B2u | 2 | 0.7032639 | 19.13679 | 154348.593 | 95.66 | | ^1B2u | 3 | 0.9971276 | 27.13322 | 218844.202 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5603123 | 15.24687 | 122974.345 | 99.18 | | ^3B2u | 2 | 0.6885926 | 18.73756 | 151128.615 | 98.74 | | ^3B2u | 3 | 0.9816729 | 26.71268 | 215452.301 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9915547 | 26.98158 | 217621.094 | 96.14 | | ^1B1g | 2 | 0.9946150 | 27.06485 | 218292.763 | 96.08 | | ^1B1g | 3 | 1.2191019 | 33.17345 | 267561.946 | 86.20 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9778698 | 26.60919 | 214617.607 | 98.85 | | ^3B1g | 2 | 0.9961931 | 27.10779 | 218639.110 | 98.75 | | ^3B1g | 3 | 1.2109890 | 32.95269 | 265781.353 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6811905 | 18.53614 | 149504.038 | 95.73 | | ^1B1u | 2 | 0.7202355 | 19.59860 | 158073.420 | 95.35 | | ^1B1u | 3 | 0.7914587 | 21.53669 | 173705.102 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6193446 | 16.85322 | 135930.425 | 99.35 | | ^3B1u | 2 | 0.7038657 | 19.15316 | 154480.672 | 98.83 | | ^3B1u | 3 | 0.7842229 | 21.33979 | 172117.038 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6337360 | 17.24483 | 139088.982 | 95.62 | | ^1B2g | 2 | 0.6752816 | 18.37535 | 148207.187 | 96.27 | | ^1B2g | 3 | 1.0439784 | 28.40810 | 229126.762 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5915199 | 16.09607 | 129823.603 | 99.05 | | ^3B2g | 2 | 0.6659358 | 18.12103 | 146156.003 | 98.92 | | ^3B2g | 3 | 1.0333543 | 28.11900 | 226795.042 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6337360 | 17.24483 | 139088.982 | 95.62 | | ^1B3g | 2 | 0.6752816 | 18.37535 | 148207.187 | 96.27 | | ^1B3g | 3 | 1.0439784 | 28.40810 | 229126.762 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5915199 | 16.09607 | 129823.603 | 99.05 | | ^3B3g | 2 | 0.6659358 | 18.12103 | 146156.003 | 98.92 | | ^3B3g | 3 | 1.0333543 | 28.11900 | 226795.042 | 98.60 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9197631 | 25.02803 | 201864.662 | 97.03 | | ^1Au | 2 | 0.9199810 | 25.03396 | 201912.497 | 96.11 | | ^1Au | 3 | 1.2005338 | 32.66819 | 263486.713 | 95.35 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8935184 | 24.31387 | 196104.625 | 99.17 | | ^3Au | 2 | 0.9168595 | 24.94901 | 201227.389 | 98.79 | | ^3Au | 3 | 1.1774844 | 32.04098 | 258427.958 | 97.74 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.5257324801 2 ^1Ag -106.5028414820 3 ^1Ag -106.4244224505 1 ^3Ag -106.6135587290 2 ^3Ag -106.5327943404 3 ^3Ag -106.4400835498 1 ^1B3u -106.5952189557 2 ^1B3u -106.5365846146 3 ^1B3u -106.2427209940 1 ^3B3u -106.6795362059 2 ^3B3u -106.5512559135 3 ^3B3u -106.2581756338 1 ^1B2u -106.5952189557 2 ^1B2u -106.5365846146 3 ^1B2u -106.2427209940 1 ^3B2u -106.6795362059 2 ^3B2u -106.5512559135 3 ^3B2u -106.2581756338 1 ^1B1g -106.2482938822 2 ^1B1g -106.2452335350 3 ^1B1g -106.0207466174 1 ^3B1g -106.2619787762 2 ^3B1g -106.2436554624 3 ^3B1g -106.0288595963 1 ^1B1u -106.5586580322 2 ^1B1u -106.5196130531 3 ^1B1u -106.4483898669 1 ^3B1u -106.6205039608 2 ^3B1u -106.5359828168 3 ^3B1u -106.4556256227 1 ^1B2g -106.6061125191 2 ^1B2g -106.5645669165 3 ^1B2g -106.1958702028 1 ^3B2g -106.6483286929 2 ^3B2g -106.5739127992 3 ^3B2g -106.2064943025 1 ^1B3g -106.6061125191 2 ^1B3g -106.5645669165 3 ^1B3g -106.1958702028 1 ^3B3g -106.6483286929 2 ^3B3g -106.5739127992 3 ^3B3g -106.2064943025 1 ^1Au -106.3200854724 2 ^1Au -106.3198675212 3 ^1Au -106.0393147453 1 ^3Au -106.3463301333 2 ^3Au -106.3229891018 3 ^3Au -106.0623641298 Total SCF energy: -106.9296163123 Total RSTAR energy: -107.2398485556 Total CC3 energy: -107.2479116242 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7134652 | 19.41438 | 156587.514 | 95.17 | | ^1Ag | 2 | 0.7352208 | 20.00638 | 161362.309 | 95.06 | | ^1Ag | 3 | 0.8137847 | 22.14421 | 178605.089 | 94.18 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6266619 | 17.05234 | 137536.387 | 99.26 | | ^3Ag | 2 | 0.7063219 | 19.22000 | 155019.733 | 98.26 | | ^3Ag | 3 | 0.7985233 | 21.72892 | 175255.608 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6446452 | 17.54169 | 141483.268 | 95.27 | | ^1B3u | 2 | 0.7023969 | 19.11319 | 154158.298 | 94.68 | | ^1B3u | 3 | 0.9943407 | 27.05739 | 218232.559 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5610883 | 15.26799 | 123144.643 | 99.05 | | ^3B3u | 2 | 0.6882371 | 18.72788 | 151050.574 | 98.46 | | ^3B3u | 3 | 0.9795319 | 26.65442 | 214982.396 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6446452 | 17.54169 | 141483.268 | 95.27 | | ^1B2u | 2 | 0.7023969 | 19.11319 | 154158.298 | 94.68 | | ^1B2u | 3 | 0.9943407 | 27.05739 | 218232.559 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5610883 | 15.26799 | 123144.643 | 99.05 | | ^3B2u | 2 | 0.6882371 | 18.72788 | 151050.574 | 98.46 | | ^3B2u | 3 | 0.9795319 | 26.65442 | 214982.396 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9893234 | 26.92086 | 217131.377 | 95.18 | | ^1B1g | 2 | 0.9924950 | 27.00716 | 217827.470 | 95.07 | | ^1B1g | 3 | 1.1769332 | 32.02598 | 258306.980 | 15.64 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9761950 | 26.56362 | 214250.033 | 98.53 | | ^3B1g | 2 | 0.9940900 | 27.05057 | 218177.543 | 98.40 | | ^3B1g | 3 | 1.2099062 | 32.92322 | 265543.710 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6803435 | 18.51309 | 149318.138 | 94.94 | | ^1B1u | 2 | 0.7191063 | 19.56788 | 157825.590 | 94.35 | | ^1B1u | 3 | 0.7904351 | 21.50883 | 173480.461 | 94.31 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6197630 | 16.86461 | 136022.255 | 99.24 | | ^3B1u | 2 | 0.7039741 | 19.15611 | 154504.459 | 98.55 | | ^3B1u | 3 | 0.7832101 | 21.31223 | 171894.736 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6333558 | 17.23449 | 139005.532 | 94.81 | | ^1B2g | 2 | 0.6753447 | 18.37706 | 148221.018 | 95.51 | | ^1B2g | 3 | 1.0405844 | 28.31574 | 228381.866 | 93.87 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5914468 | 16.09409 | 129807.572 | 98.87 | | ^3B2g | 2 | 0.6663743 | 18.13297 | 146252.248 | 98.71 | | ^3B2g | 3 | 1.0305729 | 28.04331 | 226184.595 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6333558 | 17.23449 | 139005.532 | 94.81 | | ^1B3g | 2 | 0.6753447 | 18.37706 | 148221.018 | 95.51 | | ^1B3g | 3 | 1.0405844 | 28.31574 | 228381.866 | 93.87 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5914468 | 16.09409 | 129807.572 | 98.87 | | ^3B3g | 2 | 0.6663743 | 18.13297 | 146252.248 | 98.71 | | ^3B3g | 3 | 1.0305729 | 28.04331 | 226184.595 | 98.16 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9179125 | 24.97767 | 201458.515 | 95.16 | | ^1Au | 2 | 0.9184373 | 24.99195 | 201573.676 | 96.45 | | ^1Au | 3 | 1.1987693 | 32.62017 | 263099.443 | 92.51 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8931105 | 24.30277 | 196015.086 | 99.00 | | ^3Au | 2 | 0.9146030 | 24.88761 | 200732.158 | 98.46 | | ^3Au | 3 | 1.1596387 | 31.55537 | 254511.266 | 76.74 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.5344464072 2 ^1Ag -106.5126908416 3 ^1Ag -106.4341269550 1 ^3Ag -106.6212497292 2 ^3Ag -106.5415897415 3 ^3Ag -106.4493883117 1 ^1B3u -106.6032664161 2 ^1B3u -106.5455147278 3 ^1B3u -106.2535709149 1 ^3B3u -106.6868233429 2 ^3B3u -106.5596745627 3 ^3B3u -106.2683797454 1 ^1B2u -106.6032664161 2 ^1B2u -106.5455147278 3 ^1B2u -106.2535709149 1 ^3B2u -106.6868233429 2 ^3B2u -106.5596745627 3 ^3B2u -106.2683797454 1 ^1B1g -106.2585882685 2 ^1B1g -106.2554166335 3 ^1B1g -106.0709784125 1 ^3B1g -106.2717166362 2 ^3B1g -106.2538215826 3 ^3B1g -106.0380054457 1 ^1B1u -106.5675681221 2 ^1B1u -106.5288053180 3 ^1B1u -106.4574764782 1 ^3B1u -106.6281486234 2 ^3B1u -106.5439375036 3 ^3B1u -106.4647015738 1 ^1B2g -106.6145558148 2 ^1B2g -106.5725669690 3 ^1B2g -106.2073272660 1 ^3B2g -106.6564648031 2 ^3B2g -106.5815373435 3 ^3B2g -106.2173387722 1 ^1B3g -106.6145558148 2 ^1B3g -106.5725669690 3 ^1B3g -106.2073272660 1 ^3B3g -106.6564648031 2 ^3B3g -106.5815373435 3 ^3B3g -106.2173387722 1 ^1Au -106.3299990824 2 ^1Au -106.3294743714 3 ^1Au -106.0491423469 1 ^3Au -106.3548011717 2 ^3Au -106.3333086094 3 ^3Au -106.0882729582 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4584.257 972.903 Date and time (Linux) : Wed Oct 9 09:33:46 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 16 minutes 25 seconds Total wall time used in DALTON: 16 minutes 13 seconds Date and time (Linux) : Wed Oct 9 09:33:46 2019 Host name : nazare024.cluster