************************************************************************ *************** 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 09:26:34 2019 Host name : nazare073.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 2.200 ******************************************************************* *********** 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 1.10000000 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 1.1000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.489449 0.000000 1.000000 0.000000 IC 9.489449 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 53256.94 MHz ( 1.776460 cm-1) @ Nuclear repulsion energy : 22.272727272727 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.09 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.693184 -1.339667 -0.490421 Huckel EHT eigenvalues for symmetry : 2 -0.636431 Huckel EHT eigenvalues for symmetry : 3 -0.636431 Huckel EHT eigenvalues for symmetry : 5 -15.688804 -0.821373 -0.244149 Huckel EHT eigenvalues for symmetry : 6 -0.380969 Huckel EHT eigenvalues for symmetry : 7 -0.380969 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:26:35 2019 Host name : nazare073.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 -108.668041288 2.65D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010425 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.948819071 4.98D-01 -2.81D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.001160 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.959336958 1.00D-01 -1.05D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006178 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.960141973 2.16D-02 -8.05D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005481 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.960187316 3.36D-03 -4.53D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005654 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.960188524 3.05D-04 -1.21D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005637 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.960188530 2.34D-05 -6.53D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005640 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.960188530 2.89D-06 -4.66D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005640 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.960188530 4.22D-07 -8.24D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.960188530177 4.22D-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 -15.70560808 -1.42310901 -0.62654399 0.39729730 0.54934039 1.05180500 1.61080329 2.02133247 2.96107125 3.80973384 4.46849355 4.75952127 5.66296970 6.88137027 8.62440919 11.56106019 2 B3u -0.58603144 0.53661822 1.29614333 2.59787671 3.92608502 3.99028667 5.31969330 5.47015568 3 B2u -0.58603144 0.53661822 1.29614333 2.59787671 3.92608502 3.99028667 5.31969330 5.47015568 4 B1g 1.05180500 3.80973384 4.75952127 5 B1u -15.70314218 -0.79940273 0.40491501 0.71006592 0.96138294 1.48681741 1.83338143 2.16602748 4.52583457 4.75959345 4.88194004 5.17336756 6.26289697 10.22424411 12.05535098 17.78781820 6 B2g 0.12879023 0.69490659 1.91925834 3.05204718 4.39555773 4.89967631 6.02585087 6.59510737 7 B3g 0.12879023 0.69490659 1.91925834 3.05204718 4.39555773 4.89967631 6.02585087 6.59510737 8 Au 1.48681741 4.88194004 5.17336756 E(LUMO) : 0.12879023 au (symmetry 6) - E(HOMO) : -0.58603144 au (symmetry 2) ------------------------------------------ gap : 0.71482167 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.140 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.960188530177 @ Nuclear repulsion: 22.272727272727 @ Electronic energy: -131.232915802904 @ Final gradient norm: 0.000000421989 Date and time (Linux) : Wed Oct 9 09:26:35 2019 Host name : nazare073.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 0.7044 -0.0215 0.0098 0.0329 0.0441 0.0000 -0.2632 2 N :s -0.0088 0.6033 0.2651 -0.1829 0.1212 0.0000 -1.3976 3 N :s 0.0036 -0.0002 -0.0135 -0.5580 0.0375 -0.0000 0.8095 4 N :s 0.0001 -0.1193 0.1852 2.2002 0.0928 -0.0000 -1.3557 5 N :pz -0.0051 -0.3155 0.6949 -0.1465 -0.0400 -0.0000 0.2525 6 N :pz 0.0037 0.0503 -0.0511 -0.0632 -0.8987 0.0000 -0.8030 7 N :pz 0.0016 0.0840 -0.0797 -0.0565 1.2823 0.0000 0.7321 8 N :dxx 0.0006 -0.0029 0.0022 -0.0597 -0.0077 0.0043 0.1047 9 N :dyy 0.0006 -0.0029 0.0022 -0.0597 -0.0077 -0.0043 0.1047 10 N :dzz 0.0010 0.0124 -0.0126 -0.0711 0.0311 -0.0000 0.1162 11 N :dxx 0.0014 -0.0053 -0.0049 -0.4133 0.0424 -0.3090 0.8618 12 N :dyy 0.0014 -0.0053 -0.0049 -0.4133 0.0424 0.3090 0.8618 13 N :dzz 0.0012 0.0102 -0.0192 -0.4429 -0.0056 -0.0000 0.2283 14 N :fxxz -0.0002 0.0001 -0.0005 -0.0048 0.0595 0.0034 0.0375 15 N :fyyz -0.0002 0.0001 -0.0005 -0.0048 0.0595 -0.0034 0.0375 16 N :fzzz -0.0001 -0.0038 0.0028 0.0063 0.0637 -0.0000 0.0526 Orbital 8 9 10 11 12 13 1 N :s 0.5373 0.1799 0.0000 0.2201 -0.0000 -0.2397 2 N :s 2.4580 0.7588 0.0000 0.9193 -0.0000 -0.8016 3 N :s -0.4187 0.0999 -0.0000 -0.4640 0.0000 0.3404 4 N :s -0.0582 -0.5289 0.0000 0.2422 0.0000 0.0780 5 N :pz 0.9450 -2.5821 0.0000 -0.6924 0.0000 -0.1712 6 N :pz -1.7252 3.8911 0.0000 0.9604 -0.0000 3.9411 7 N :pz 0.4431 0.4588 0.0000 -0.1973 -0.0000 -0.5918 8 N :dxx -0.0738 -0.0160 0.0632 0.1344 -0.4068 0.0950 9 N :dyy -0.0738 -0.0160 -0.0632 0.1344 0.4068 0.0950 10 N :dzz -0.0503 -0.0110 0.0000 -0.5320 0.0000 -0.1253 11 N :dxx -0.2312 0.1095 -0.0806 -0.4039 0.1757 0.0521 12 N :dyy -0.2312 0.1095 0.0806 -0.4039 -0.1757 0.0521 13 N :dzz -0.8841 -0.2919 -0.0000 0.1325 0.0000 0.1953 14 N :fxxz 0.1007 -0.1908 -0.3093 -0.0950 -0.0514 -0.5429 15 N :fyyz 0.1007 -0.1908 0.3093 -0.0950 0.0514 -0.5429 16 N :fzzz 0.1118 -0.3417 -0.0000 -0.0326 0.0000 -0.6583 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6247 -0.0860 0.1029 -3.1132 -0.3264 -0.0000 -0.0153 2 N :px -0.0173 -1.0534 0.4164 4.7624 -0.0343 -0.0000 -0.8888 3 N :px -0.0172 0.8271 -0.1533 0.4248 0.1622 0.0000 0.1322 4 N :dxz -0.0171 0.0111 0.0061 0.0235 -0.4700 -0.0000 0.7153 5 N :dxz -0.0386 0.0625 0.6288 0.0693 0.2922 0.0000 -0.3890 6 N :fxxx 0.0002 0.0742 -0.0240 -0.3320 -0.0296 -0.1395 0.0477 7 N :fxyy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 0.4184 0.0477 8 N :fxzz 0.0062 0.0716 -0.0122 -0.3650 0.3122 0.0000 0.4085 Orbital 8 1 N :px -0.8811 2 N :px 4.6773 3 N :px -0.1932 4 N :dxz 0.0721 5 N :dxz -0.0185 6 N :fxxx -0.7102 7 N :fxyy -0.7102 8 N :fxzz -0.5254 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6247 -0.0860 0.1029 -3.1132 -0.3264 -0.0000 -0.0153 2 N :py -0.0173 -1.0534 0.4164 4.7624 -0.0343 0.0000 -0.8888 3 N :py -0.0172 0.8271 -0.1533 0.4248 0.1622 -0.0000 0.1322 4 N :dyz -0.0171 0.0111 0.0061 0.0235 -0.4700 0.0000 0.7153 5 N :dyz -0.0386 0.0625 0.6288 0.0693 0.2922 -0.0000 -0.3890 6 N :fxxy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 0.4184 0.0477 7 N :fyyy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 -0.1395 0.0477 8 N :fyzz 0.0062 0.0716 -0.0122 -0.3650 0.3122 -0.0000 0.4085 Orbital 8 1 N :py -0.8811 2 N :py 4.6773 3 N :py -0.1932 4 N :dyz 0.0721 5 N :dyz -0.0185 6 N :fxxy -0.7102 7 N :fyyy -0.7102 8 N :fyzz -0.5254 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0086 -0.1264 0.8136 2 N :dxy 0.6180 0.1611 -0.3515 3 N :fxyz -0.0067 0.6185 0.1029 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7039 0.0026 0.0334 -0.0282 -0.0004 0.0000 -0.0842 2 N :s -0.0119 0.6635 0.4405 -0.1073 -0.4542 0.0000 -0.6964 3 N :s 0.0035 0.0089 0.1629 -0.8886 -0.4906 0.0000 1.2829 4 N :s -0.0022 0.0220 3.5212 11.0709 9.5142 -0.0000 -3.0147 5 N :pz -0.0046 0.3090 -0.0478 -0.3672 0.7466 -0.0000 -0.8100 6 N :pz 0.0073 -0.0274 -0.1156 -0.4707 -0.4657 0.0000 -0.8257 7 N :pz 0.0028 -0.0281 -2.7401 -3.5262 -4.1462 0.0000 0.2153 8 N :dxx 0.0007 0.0022 0.0240 -0.0849 -0.0544 -0.0093 0.1422 9 N :dyy 0.0007 0.0022 0.0240 -0.0849 -0.0544 0.0093 0.1422 10 N :dzz 0.0011 -0.0010 0.0099 -0.0735 -0.0103 -0.0000 0.1225 11 N :dxx 0.0015 0.0061 0.0685 -0.7004 -0.5233 0.4349 0.8616 12 N :dyy 0.0015 0.0061 0.0685 -0.7004 -0.5233 -0.4349 0.8616 13 N :dzz 0.0006 0.0008 0.3128 -0.5132 0.1680 -0.0000 1.6314 14 N :fxxz -0.0003 0.0012 -0.0095 0.0261 0.0136 0.0004 -0.0231 15 N :fyyz -0.0003 0.0012 -0.0095 0.0261 0.0136 -0.0004 -0.0231 16 N :fzzz -0.0004 0.0012 -0.0259 -0.0155 -0.0516 -0.0000 -0.0458 Orbital 8 9 10 11 12 1 N :s 0.3950 0.0021 0.0074 0.0000 0.0000 2 N :s 2.0340 0.2974 0.0946 0.0000 0.0000 3 N :s -0.7444 1.0591 -0.2001 0.0000 0.0000 4 N :s 8.2432 1.3011 1.6855 -0.0000 -0.0000 5 N :pz -0.8582 1.4827 -1.6282 -0.0000 -0.0000 6 N :pz -0.1323 -2.7663 2.2479 0.0000 0.0000 7 N :pz -2.9449 -1.7187 -0.0942 0.0000 0.0000 8 N :dxx -0.0814 0.1993 0.0585 -0.4190 0.0372 9 N :dyy -0.0814 0.1993 0.0585 0.4190 -0.0372 10 N :dzz -0.0860 0.0429 -0.0207 -0.0000 -0.0000 11 N :dxx -1.0170 0.2090 -0.3149 0.2502 -0.1599 12 N :dyy -1.0170 0.2090 -0.3149 -0.2502 0.1599 13 N :dzz 0.0949 1.4973 -0.1361 -0.0000 -0.0000 14 N :fxxz -0.0448 -0.0920 0.1712 0.0221 0.4447 15 N :fyyz -0.0448 -0.0920 0.1712 -0.0221 -0.4447 16 N :fzzz -0.0648 -0.2852 -0.3551 -0.0000 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6817 -0.2766 -0.6081 -3.2215 -0.0000 -0.2952 -1.6989 2 N :px -0.1211 -0.9976 0.2059 5.2847 0.0000 -0.0983 6.6900 3 N :px 0.4358 1.6500 -0.7818 0.3680 -0.0000 0.7143 -0.1563 4 N :dxz 0.0113 0.0132 -0.0348 0.0027 -0.0000 0.6814 0.3202 5 N :dxz 0.0041 -0.1625 1.5466 -0.5874 0.0000 -1.2440 -0.6391 6 N :fxxx 0.0099 0.0635 -0.0316 -0.3094 -0.1498 0.0734 -0.8099 7 N :fxyy 0.0099 0.0635 -0.0316 -0.3094 0.4493 0.0734 -0.8099 8 N :fxzz 0.0091 0.0864 -0.0962 -0.4023 -0.0000 0.4916 -0.7588 Orbital 8 1 N :px 1.2154 2 N :px -3.1282 3 N :px -0.4323 4 N :dxz 0.4753 5 N :dxz 1.1671 6 N :fxxx 0.3557 7 N :fxyy 0.3557 8 N :fxzz -0.5879 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6817 -0.2766 -0.6081 -3.2215 -0.0000 -0.2952 -1.6989 2 N :py -0.1211 -0.9976 0.2059 5.2847 -0.0000 -0.0983 6.6900 3 N :py 0.4358 1.6500 -0.7818 0.3680 -0.0000 0.7143 -0.1563 4 N :dyz 0.0113 0.0132 -0.0348 0.0027 -0.0000 0.6814 0.3202 5 N :dyz 0.0041 -0.1625 1.5466 -0.5874 0.0000 -1.2440 -0.6391 6 N :fxxy 0.0099 0.0635 -0.0316 -0.3094 0.4493 0.0734 -0.8099 7 N :fyyy 0.0099 0.0635 -0.0316 -0.3094 -0.1498 0.0734 -0.8099 8 N :fyzz 0.0091 0.0864 -0.0962 -0.4023 0.0000 0.4916 -0.7588 Orbital 8 1 N :py 1.2154 2 N :py -3.1282 3 N :py -0.4323 4 N :dyz 0.4753 5 N :dyz 1.1671 6 N :fxxy 0.3557 7 N :fyyy 0.3557 8 N :fyzz -0.5879 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0186 -0.8379 0.0743 2 N :dxy 0.8698 0.5004 -0.3198 3 N :fxyz 0.0007 0.0441 0.8893 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 09:26:35 2019 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7056 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7031 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 : -109.3553848403907978 Iter. 1: Coupled cluster CC2 energy : -109.3550014146708520 Iter. 2: Coupled cluster CC2 energy : -109.3629761407129735 Iter. 3: Coupled cluster CC2 energy : -109.3644143334658168 Iter. 4: Coupled cluster CC2 energy : -109.3643383770497479 Iter. 5: Coupled cluster CC2 energy : -109.3643396629212248 Iter. 6: Coupled cluster CC2 energy : -109.3643424762165495 Iter. 7: Coupled cluster CC2 energy : -109.3643424224300986 Iter. 8: Coupled cluster CC2 energy : -109.3643423284636356 Iter. 9: Coupled cluster CC2 energy : -109.3643423103835630 Iter. 10: Coupled cluster CC2 energy : -109.3643423143299316 CC2 energy converged to within 0.10D-07 is -109.364342314330 Final 2-norm of the CC vector function: 1.25477644D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9601885302 Total MP2 energy: -109.3553848404 Total CC2 energy: -109.3643423143 +--------------------------------------------+ ! 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. 14 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6607564170 17.9800967310 2 0.7869832834 21.4149044927 3 0.8028712510 21.8472380809 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.703585897372022 @@ 1 2 -108.577359030884395 @@ 1 3 -108.561471063372807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3176 % Double Excitation Contribution : 5.6824 % ||T1||/||T2|| : 4.0741 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 | | 0.962188 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.106415 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.106415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194235 Printed all double excitations greater than 0.047676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9933 % Double Excitation Contribution : 4.0067 % ||T1||/||T2|| : 4.8947 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 | | 0.714371 | | 2 2 | 1 1 | 27 | | -0.394471 | | 3 3 | 1 1 | 34 | | -0.394471 | | 5 5 | 1 1 | 41 | | -0.365565 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063265 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195952 Printed all double excitations greater than 0.040033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6260 % Double Excitation Contribution : 3.3740 % ||T1||/||T2|| : 5.3515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.693893 | | 3 3 | 1 1 | 34 | | -0.693893 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.068765 | | 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.068765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196597 Printed all double excitations greater than 0.036737 -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6192060163 16.8494528140 2 0.7476018873 20.3432821906 3 0.7761720919 21.1207170053 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.745136298055201 @@ 1 2 -108.616740427059355 @@ 1 3 -108.588170222446777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2776 % Double Excitation Contribution (+/-): 0.6017 % / 1.1207 % ||T1||/||T2|| : 7.5538 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 | | 0.968779 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.036664 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.036664 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.049132 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.049132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8601 % Double Excitation Contribution (+/-): 0.3937 % / 0.7462 % ||T1||/||T2|| : 9.3129 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 | | -0.619665 | | 2 2 | 1 1 | 27 | | -0.328014 | | 3 3 | 1 1 | 34 | | -0.328014 | | 5 5 | 1 1 | 41 | | 0.595448 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.025776 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.025776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7735 % Double Excitation Contribution (+/-): 0.4691 % / 0.7574 % ||T1||/||T2|| : 8.9740 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 | | -0.585969 | | 2 2 | 1 1 | 27 | | 0.559470 | | 3 3 | 1 1 | 34 | | 0.559470 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | 0.024454 | | 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | 0.024454 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.027066 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.027066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022149 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5059409767 13.7673543039 2 0.7000825379 19.0502149164 3 0.7566734326 20.5901314955 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.858401337652268 @@ 2 2 -108.664259776469422 @@ 2 3 -108.607668881745951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5278 % Double Excitation Contribution : 8.4722 % ||T1||/||T2|| : 3.2868 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 | | 0.943231 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.166193 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.133166 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.067064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8957 % Double Excitation Contribution : 3.1043 % ||T1||/||T2|| : 5.5869 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 | | 0.980838 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069704 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.049589 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.037861 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.041866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4031 % Double Excitation Contribution : 5.5969 % ||T1||/||T2|| : 4.1070 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 | | -0.966930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.048434 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.059897 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.049798 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.097371 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.096990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194323 Printed all double excitations greater than 0.047315 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4121979640 11.2164771694 2 0.6736400097 18.3306771226 3 0.7492369473 20.3877744364 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.952144350313986 @@ 2 2 -108.690702304648852 @@ 2 3 -108.615105367062299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2357 % Double Excitation Contribution (+/-): 0.4540 % / 1.3103 % ||T1||/||T2|| : 7.4618 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 | | 0.974084 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.044101 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.043923 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.059269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0725 % Double Excitation Contribution (+/-): 0.2953 % / 0.6322 % ||T1||/||T2|| : 10.3350 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 | | 0.963473 | | 2 1 | 1 2 | 8 | | 0.210707 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.019927 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023719 | | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.019608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0783 % Double Excitation Contribution (+/-): 0.5683 % / 1.3534 % ||T1||/||T2|| : 7.1440 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 | | 0.209129 | | 2 1 | 1 2 | 8 | | -0.962810 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.033566 | | 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.035678 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.029256 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.046514 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.047382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027725 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5059409767 13.7673543039 2 0.7000825379 19.0502149164 3 0.7566734326 20.5901314955 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.858401337652268 @@ 3 2 -108.664259776469422 @@ 3 3 -108.607668881745951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5278 % Double Excitation Contribution : 8.4722 % ||T1||/||T2|| : 3.2868 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 | | 0.943231 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.133166 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.166193 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.067064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8957 % Double Excitation Contribution : 3.1043 % ||T1||/||T2|| : 5.5869 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 | | 0.980838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069704 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.049589 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.037861 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.041866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4031 % Double Excitation Contribution : 5.5969 % ||T1||/||T2|| : 4.1070 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 | | -0.966930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.048434 | | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.049798 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.059897 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.096990 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.097371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194323 Printed all double excitations greater than 0.047315 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4121979640 11.2164771694 2 0.6736400097 18.3306771226 3 0.7492369473 20.3877744364 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.952144350313986 @@ 3 2 -108.690702304648880 @@ 3 3 -108.615105367062299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2357 % Double Excitation Contribution (+/-): 0.4540 % / 1.3103 % ||T1||/||T2|| : 7.4618 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 | | 0.974084 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.059269 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.044101 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.043923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0725 % Double Excitation Contribution (+/-): 0.2953 % / 0.6322 % ||T1||/||T2|| : 10.3350 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 | | 0.963473 | | 3 1 | 1 2 | 8 | | 0.210707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.019927 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023719 | | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.019608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0783 % Double Excitation Contribution (+/-): 0.5683 % / 1.3534 % ||T1||/||T2|| : 7.1440 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 | | 0.209129 | | 3 1 | 1 2 | 8 | | -0.962810 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.033566 | | 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.035678 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.029256 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.047382 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.046514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027725 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8028707021 21.8472231468 2 0.8077852819 21.9809556638 3 1.2058558246 32.8130061455 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.561471612190346 @@ 4 2 -108.556557032471744 @@ 4 3 -108.158486489713638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0480 % Double Excitation Contribution : 3.9520 % ||T1||/||T2|| : 4.9299 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 | | 0.691793 | | 3 2 | 1 1 | 7 | | 0.691836 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.042123 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.050448 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.050445 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.042119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4093 % Double Excitation Contribution : 3.5907 % ||T1||/||T2|| : 5.1817 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 | | -0.693159 | | 3 2 | 1 1 | 7 | | 0.693165 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.042376 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.045342 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.045342 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.042376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196377 Printed all double excitations greater than 0.037898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6524 % Double Excitation Contribution : 6.3476 % ||T1||/||T2|| : 3.8411 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 | | 0.967400 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.122934 | | 7 5 2 1 | 2 9 1 1 | 8 9 | 4494 | -0.055185 | | 4 5 5 1 | 3 8 1 1 | 25 8 | 4486 | -0.055185 | | 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.092551 | | 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.092551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.193548 Printed all double excitations greater than 0.050389 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7911168633 21.5273849235 2 0.8082475607 21.9935349115 3 1.2002648576 32.6608681947 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.573225450983784 @@ 4 2 -108.556094753608846 @@ 4 3 -108.164077456697825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0143 % Double Excitation Contribution (+/-): 0.1967 % / 0.7890 % ||T1||/||T2|| : 10.0224 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 | | 0.702308 | | 3 2 | 1 1 | 7 | | 0.702275 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.022640 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8632 % Double Excitation Contribution (+/-): 0.2039 % / 0.9329 % ||T1||/||T2|| : 9.3255 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 | | -0.701908 | | 3 2 | 1 1 | 7 | | 0.701967 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.025697 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.025694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3591 % Double Excitation Contribution (+/-): 0.4989 % / 1.1420 % ||T1||/||T2|| : 7.7422 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 | | 0.988643 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.035146 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.035146 | | 7 5 2 1 | 2 9 1 1 | 8 9 | (-) 4494 | 0.026262 | | 4 5 5 1 | 3 8 1 1 | 25 8 | (-) 4486 | 0.026262 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.045992 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.045992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025620 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3633888537 9.8883137162 2 0.5485104613 14.9257289063 3 0.6678521211 18.1731806626 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.000953460610091 @@ 5 2 -108.815831853003303 @@ 5 3 -108.696490193231611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7227 % Double Excitation Contribution : 2.2773 % ||T1||/||T2|| : 6.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.691001 | | 7 3 | 1 1 | 37 | | -0.691001 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.033944 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.033944 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.032878 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.032025 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.032878 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.032025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.030181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2755 % Double Excitation Contribution : 2.7245 % ||T1||/||T2|| : 5.9752 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 | | 0.199311 | | 6 2 | 1 1 | 29 | | 0.649900 | | 7 3 | 1 1 | 37 | | 0.649900 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.034527 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034527 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.034442 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.034442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.197257 Printed all double excitations greater than 0.033012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4417 % Double Excitation Contribution : 5.5583 % ||T1||/||T2|| : 4.1220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.960940 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.061977 | | 1 1 5 1 | 6 3 1 2 | 50 16 | 905 | 0.050198 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099493 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194362 Printed all double excitations greater than 0.047152 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2609967029 7.1020815603 2 0.3030825206 8.2472949159 3 0.6384154524 17.3721681607 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.103345611422938 @@ 5 2 -109.061259793710008 @@ 5 3 -108.725926861933814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4990 % Double Excitation Contribution (+/-): 0.1621 % / 0.3389 % ||T1||/||T2|| : 14.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.688624 | | 7 3 | 1 1 | 37 | | 0.688624 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003800 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003800 | | 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003245 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003530 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004053 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004320 | | 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.003245 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004320 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003530 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004053 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.005361 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003904 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010266 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.005544 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003932 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003132 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004649 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003266 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004279 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003719 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004555 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012323 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003240 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003266 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004279 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003719 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004555 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.002944 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003088 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003142 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004714 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010266 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010990 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005544 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003641 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003932 | | 6 3 2 3 | 8 2 1 1 | 36 35 | (+) 1974 | 0.002950 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008924 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003252 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003132 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004648 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012323 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.005361 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003904 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003240 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004649 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003871 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003813 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003871 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003813 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003522 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003011 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004416 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005215 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005215 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009063 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003343 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009063 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003343 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003061 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004175 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003085 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004812 | | 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003118 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005431 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003683 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009028 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.006227 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003234 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003386 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003311 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006203 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009028 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007868 | | 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | -0.002997 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003683 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003854 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.002833 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003522 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003011 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004416 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009063 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005215 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003343 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009063 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003343 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004175 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003061 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003085 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005215 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009028 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003683 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004812 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005431 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007868 | | 7 1 1 3 | 1 10 1 1 | 1 27 | (+) 5639 | -0.002997 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003683 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.006227 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003234 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003386 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003311 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006203 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009028 | | 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003118 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003854 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.002833 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003266 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003266 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004714 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010990 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003641 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008924 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003252 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004648 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 6450 | -0.002950 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.002944 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003088 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.002831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4704 % Double Excitation Contribution (+/-): 0.1283 % / 0.4013 % ||T1||/||T2|| : 13.7052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.692076 | | 7 3 | 1 1 | 37 | | 0.692076 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003714 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003714 | | 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | -0.003028 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.003432 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004240 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004572 | | 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.003028 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004572 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003432 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004240 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.005501 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003931 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.004948 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013020 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003856 | | 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003466 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.003159 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010665 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003695 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005237 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004459 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003424 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003436 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004049 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004009 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004663 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.002976 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012608 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003378 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003460 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003790 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003436 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.002976 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004049 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004009 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004663 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003424 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003460 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003790 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.009548 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.004948 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.006834 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013020 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004286 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003856 | | 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003466 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010665 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003497 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003695 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005237 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012608 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.005501 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003931 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003378 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004459 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003159 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003478 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003730 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003478 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003730 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003575 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003040 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004445 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004922 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009058 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003359 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004088 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003170 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004352 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003092 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004984 | | 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | 0.003084 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005567 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003747 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003616 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.004182 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008700 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003241 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007009 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.003435 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003057 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.003747 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003466 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006709 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003843 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003803 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003575 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003040 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004445 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004088 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004922 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009058 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003359 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004352 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003170 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003092 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003843 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004984 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.003435 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005567 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.004182 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003747 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003241 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003616 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.007009 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003057 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003747 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003466 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006709 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.008700 | | 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003084 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003803 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004664 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004620 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.003686 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004376 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004715 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004664 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004620 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009548 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006834 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004286 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003497 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.003686 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004376 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.002911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2819 % Double Excitation Contribution (+/-): 0.5849 % / 1.1333 % ||T1||/||T2|| : 7.5633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.970028 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048184 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048184 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.034948 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.034948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026215 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3192105614 8.6861612290 2 0.7338831808 19.9699771971 3 0.8895385547 24.2055753819 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.045131752973177 @@ 6 2 -108.630459133561331 @@ 6 3 -108.474803759615099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0950 % Double Excitation Contribution : 4.9050 % ||T1||/||T2|| : 4.4031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.961936 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | 0.049295 | | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.047902 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117186 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.094932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195033 Printed all double excitations greater than 0.044294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5375 % Double Excitation Contribution : 3.4625 % ||T1||/||T2|| : 5.2803 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 | | 0.970431 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.045040 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | 0.037647 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.050180 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.050010 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.046263 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.055819 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.051761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196507 Printed all double excitations greater than 0.037215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0087 % Double Excitation Contribution : 9.9913 % ||T1||/||T2|| : 3.0014 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 | | -0.876990 | | 6 1 | 2 2 | 10 | | 0.322188 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 1 1 | 13 20 | 1096 | 0.090034 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | -0.135686 | | 6 1 2 2 | 4 11 1 1 | 32 25 | 1400 | 0.078819 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | -0.141096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.189746 Printed all double excitations greater than 0.063218 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 3 8.80055215D-01 4.22360470D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.27427032 2 0.71024109 3 0.88005521 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00422360 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2742931284 7.4638957031 2 0.7102126665 19.3258697387 3 0.8750530925 23.8114059035 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.090049185927654 @@ 6 2 -108.654129647837721 @@ 6 3 -108.489289221853653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7478 % Double Excitation Contribution (+/-): 0.3758 % / 0.8763 % ||T1||/||T2|| : 8.8804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.978634 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034797 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.046180 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.034667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0289 % Double Excitation Contribution (+/-): 0.2712 % / 0.6998 % ||T1||/||T2|| : 10.0985 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 | | 0.956734 | | 5 2 | 3 1 | 19 | | -0.215935 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.020718 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.025544 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.021551 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.024365 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.021399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6940 % Double Excitation Contribution (+/-): 0.3336 % / 0.9724 % ||T1||/||T2|| : 8.6931 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 | | -0.665423 | | 5 2 | 2 1 | 18 | | -0.234740 | | 6 1 | 2 2 | 10 | | -0.673365 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.026867 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.026909 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | -0.024786 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.027412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022856 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3192105614 8.6861612290 2 0.7338831808 19.9699771971 3 0.8895385547 24.2055753819 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.045131752973163 @@ 7 2 -108.630459133561331 @@ 7 3 -108.474803759615099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0950 % Double Excitation Contribution : 4.9050 % ||T1||/||T2|| : 4.4031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.961936 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | 0.049295 | | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.047902 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.094932 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195033 Printed all double excitations greater than 0.044294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5375 % Double Excitation Contribution : 3.4625 % ||T1||/||T2|| : 5.2803 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 | | 0.970431 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | 0.037647 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.050180 | | 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.045040 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.051761 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.046263 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.050010 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.055819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196507 Printed all double excitations greater than 0.037215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0087 % Double Excitation Contribution : 9.9913 % ||T1||/||T2|| : 3.0014 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 | | -0.876990 | | 7 1 | 2 2 | 10 | | 0.322188 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 1 1 | 13 20 | 1096 | 0.078819 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | -0.141096 | | 6 1 2 3 | 4 8 1 1 | 32 25 | 1400 | 0.090034 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | -0.135686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.189746 Printed all double excitations greater than 0.063218 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 3 8.80055215D-01 4.22360470D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.27427032 2 0.71024109 3 0.88005521 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00422360 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2742931258 7.4638956327 2 0.7102126676 19.3258697695 3 0.8750530730 23.8114053744 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.090049188516019 @@ 7 2 -108.654129646706849 @@ 7 3 -108.489289241295850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7478 % Double Excitation Contribution (+/-): 0.3758 % / 0.8763 % ||T1||/||T2|| : 8.8804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.978634 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.034667 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.046180 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0289 % Double Excitation Contribution (+/-): 0.2712 % / 0.6998 % ||T1||/||T2|| : 10.0985 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 | | 0.956734 | | 5 3 | 3 1 | 22 | | -0.215935 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.020718 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.024365 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.021399 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.021551 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.025544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6940 % Double Excitation Contribution (+/-): 0.3336 % / 0.9724 % ||T1||/||T2|| : 8.6931 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 | | -0.665419 | | 5 3 | 2 1 | 21 | | -0.234741 | | 7 1 | 2 2 | 10 | | -0.673368 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.026909 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | -0.024785 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.026867 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.027412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022856 ******************************************************************************* -------------------------- 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. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3415216613 9.2932771418 2 0.3633886738 9.8883088212 3 0.9561561343 26.0183319356 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.022820653024979 @@ 8 2 -109.000953640496448 @@ 8 3 -108.408186180014624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0944 % Double Excitation Contribution : 1.9056 % ||T1||/||T2|| : 7.1748 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 | | -0.690362 | | 7 2 | 1 1 | 7 | | 0.690371 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007389 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007389 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.006845 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008610 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.006845 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008610 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009353 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.018823 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.018349 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.007355 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.007403 | | 6 3 2 2 | 5 1 1 1 | 33 7 | 375 | 0.005905 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.009300 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014906 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023054 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008646 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.007403 | | 7 3 3 2 | 4 1 1 1 | 40 7 | 382 | -0.005905 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.009300 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009572 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011494 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007022 | | 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.006022 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010568 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007998 | | 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.006235 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010568 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007998 | | 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.006236 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011494 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007022 | | 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.006022 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007599 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009353 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014908 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023055 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008647 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.007403 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.018821 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.018349 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.007354 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.007403 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009572 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007026 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007599 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007026 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007290 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006251 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009205 | | 6 3 1 1 | 3 1 2 1 | 11 1 | 1322 | 0.005527 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019098 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010867 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006862 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019098 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.006862 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009100 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.006056 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006390 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010867 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006453 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006453 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007020 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007020 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.005775 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018687 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008318 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008319 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007412 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.005775 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018687 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007412 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007843 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007290 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006251 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009205 | | 7 2 1 1 | 3 1 2 1 | 11 1 | 2842 | -0.005527 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010867 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010867 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019099 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.006862 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019099 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006862 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009100 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.006056 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006390 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008319 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.005775 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.005775 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006453 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007020 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007412 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006453 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007020 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008319 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018686 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018686 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007412 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007842 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009353 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.008545 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011697 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007403 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.013330 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.006363 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006992 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.007403 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.005558 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014256 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.006452 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.009572 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008382 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009733 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.009334 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005575 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009353 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006991 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.007403 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.006364 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.008546 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011697 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007403 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.006452 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.009572 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008382 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009733 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009333 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005575 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014256 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.013330 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.005557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198085 Printed all double excitations greater than 0.005522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7228 % Double Excitation Contribution : 2.2772 % ||T1||/||T2|| : 6.5508 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 | | 0.691002 | | 7 2 | 1 1 | 7 | | 0.691000 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.032871 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.032024 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.032871 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.032024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.030181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1989 % Double Excitation Contribution : 4.8011 % ||T1||/||T2|| : 4.4529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.681439 | | 7 2 | 2 1 | 8 | | 0.681497 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.053199 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.063553 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.063552 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.053200 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.050230 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.050231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043823 ******************************************************************************* -------------------------- 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. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3030830016 8.2473080040 2 0.3399314372 9.2500049427 3 0.9465105340 25.7558617983 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.061259312731394 @@ 8 2 -109.024410877130862 @@ 8 3 -108.417831780373660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4705 % Double Excitation Contribution (+/-): 0.1283 % / 0.4013 % ||T1||/||T2|| : 13.7055 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 | | 0.692086 | | 7 2 | 1 1 | 7 | | 0.692068 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003714 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003714 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.003432 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004239 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003432 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004240 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003437 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007970 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.008459 | | 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.003748 | | 6 3 2 2 | 5 1 1 1 | 33 7 | (-) 375 | 0.003028 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004572 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009587 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010060 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004040 | | 7 3 3 2 | 4 1 1 1 | 40 7 | (-) 382 | 0.003028 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004572 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004026 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003298 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005552 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003775 | | 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003100 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005552 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003497 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003775 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003100 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004026 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003298 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003730 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003437 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009546 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009584 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.006833 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.010060 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004287 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004040 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007971 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.008459 | | 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.003748 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003478 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003730 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003478 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003575 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003041 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004445 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009058 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003359 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004087 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003170 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004351 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003092 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004922 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004984 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003240 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003434 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007008 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003057 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003747 | | 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | -0.003084 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005567 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008699 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004181 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003843 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004376 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003465 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.006708 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003747 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003616 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003803 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003575 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003041 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004445 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004922 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004087 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009058 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003359 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004351 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003170 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003092 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004984 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005567 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004181 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003240 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003434 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003747 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007009 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003056 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003746 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003465 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006709 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003843 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004376 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008699 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003617 | | 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | -0.003084 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003803 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004663 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004620 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005588 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004114 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004876 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.002975 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003405 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003686 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006875 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003158 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004714 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004049 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004009 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004662 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004459 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004663 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004620 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009548 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.006834 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003405 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004287 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003686 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.002975 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005587 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004114 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003158 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004714 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004048 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004008 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004662 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004458 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006874 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003496 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.002911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2969 % Double Excitation Contribution (+/-): 0.1582 % / 0.5449 % ||T1||/||T2|| : 11.8836 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 | | 0.694522 | | 7 2 | 1 1 | 7 | | -0.694493 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003718 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003718 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.003445 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004330 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003445 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004330 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004899 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004702 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.005886 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.009940 | | 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | -0.004074 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004676 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011088 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010877 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003986 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004677 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.004581 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004812 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003760 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003538 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007339 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004017 | | 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003576 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.007339 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003915 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004017 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | 0.003576 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003760 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003538 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003822 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004899 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004702 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.009823 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.011090 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | 0.008076 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.010877 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.004633 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | -0.003986 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005885 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009940 | | 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004074 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.004581 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004812 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003535 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003822 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003535 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003665 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004628 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.004298 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016077 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004298 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004129 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003365 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.009148 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.015982 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004563 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005080 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007184 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.003944 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005612 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004031 | | 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.007029 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004581 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.003435 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006857 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.003559 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.007029 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004031 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003942 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.003665 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | 0.004628 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016077 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004298 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.004297 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.015982 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004563 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004129 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | 0.003365 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005080 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005612 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (+) 3684 | 0.003559 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.007029 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.004031 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007183 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003944 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003435 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006858 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004031 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004581 | | 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.007029 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003942 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004899 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004702 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.005903 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.004229 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.005139 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005166 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008718 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004812 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004212 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004186 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004888 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004688 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004899 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004702 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009822 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.008076 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005166 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004633 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005905 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004229 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004812 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004212 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004186 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004888 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004688 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008718 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003915 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7156 % Double Excitation Contribution (+/-): 0.2583 % / 1.0261 % ||T1||/||T2|| : 8.7670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.689512 | | 7 2 | 2 1 | 8 | | 0.689422 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.027048 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.027039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022666 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 : -109.3643423143299316 Iter. 1: Coupled cluster CCSD energy : -109.3306726890280487 Iter. 2: Coupled cluster CCSD energy : -109.3431742031174849 Iter. 3: Coupled cluster CCSD energy : -109.3458523046174662 Iter. 4: Coupled cluster CCSD energy : -109.3468054593599845 Iter. 5: Coupled cluster CCSD energy : -109.3469545779672956 Iter. 6: Coupled cluster CCSD energy : -109.3469794380126672 Iter. 7: Coupled cluster CCSD energy : -109.3469856233172237 Iter. 8: Coupled cluster CCSD energy : -109.3469860980354582 Iter. 9: Coupled cluster CCSD energy : -109.3469860300089351 Iter. 10: Coupled cluster CCSD energy : -109.3469860446869575 Iter. 11: Coupled cluster CCSD energy : -109.3469860421148780 CCSD energy converged to within 0.10D-07 is -109.346986042115 Final 2-norm of the CC vector function: 2.98600831D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9601885302 Total RSTAR energy: -109.3643423143 Total CCSD energy: -109.3469860421 +--------------------------------------------+ ! 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 0.6600364648 17.9605058372 2 0.6698696299 18.2280798696 3 0.7585909730 20.6423104251 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.686949577278654 @@ 1 2 -108.677116412223157 @@ 1 3 -108.588395069091646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8676 % Double Excitation Contribution : 68.1324 % ||T1||/||T2|| : 0.6839 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 | | 0.524673 | | 2 2 | 1 1 | 27 | | -0.130615 | | 3 3 | 1 1 | 34 | | -0.130615 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.304004 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.304004 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.609689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.112903 Printed all double excitations greater than 0.165085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.0805 % Double Excitation Contribution : 35.9195 % ||T1||/||T2|| : 1.3357 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 | | 0.790398 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.206099 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.206099 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.432151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.160101 Printed all double excitations greater than 0.119866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3949 % Double Excitation Contribution : 27.6051 % ||T1||/||T2|| : 1.6194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.597802 | | 3 3 | 1 1 | 34 | | -0.597802 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.245408 | | 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.137502 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.245408 | | 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.137502 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.183565 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.183565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.170170 Printed all double excitations greater than 0.105081 -------------------------- 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 0.6243941193 16.9906282781 2 0.7418531917 20.1868522254 3 0.7621618011 20.7394776010 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.722591922839143 @@ 1 2 -108.605132850464173 @@ 1 3 -108.584824240974072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4287 % Double Excitation Contribution (+/-): 0.3432 % / 1.2281 % ||T1||/||T2|| : 7.9147 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 | | 0.962913 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045854 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4068 % Double Excitation Contribution (+/-): 0.5292 % / 1.0640 % ||T1||/||T2|| : 7.8592 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 | | -0.527373 | | 2 2 | 1 1 | 27 | | -0.451578 | | 3 3 | 1 1 | 34 | | -0.451578 | | 5 5 | 1 1 | 41 | | 0.498995 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.028560 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.028560 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.046978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8756 % Double Excitation Contribution (+/-): 0.8106 % / 1.3138 % ||T1||/||T2|| : 6.7877 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 | | -0.577291 | | 2 2 | 1 1 | 27 | | 0.500895 | | 3 3 | 1 1 | 34 | | 0.500895 | | 5 5 | 1 1 | 41 | | 0.365786 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.072545 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.036138 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.036138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029151 ******************************************************************************* -------------------------- 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 0.4887571368 13.2997582359 2 0.6861170464 18.6701945631 3 0.7471951109 20.3322132426 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.858228905274231 @@ 2 2 -108.660868995694827 @@ 2 3 -108.599790931213192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5195 % Double Excitation Contribution : 17.4805 % ||T1||/||T2|| : 2.1727 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 | | 0.894229 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.293830 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.149677 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.140522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.181680 Printed all double excitations greater than 0.083619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4240 % Double Excitation Contribution : 4.5760 % ||T1||/||T2|| : 4.5665 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 | | 0.973846 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.068904 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.046324 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.047219 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045471 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.044507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195370 Printed all double excitations greater than 0.042783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.1460 % Double Excitation Contribution : 40.8540 % ||T1||/||T2|| : 1.2032 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 | | -0.722853 | | 6 5 | 1 1 | 31 | | 0.238504 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.409431 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.395777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.153813 Printed all double excitations greater than 0.127834 ******************************************************************************* -------------------------- 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 0.4058809156 11.0445815390 2 0.6605055524 17.9732703599 3 0.6754145233 18.3789640940 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.941105126475264 @@ 2 2 -108.686480489686616 @@ 2 3 -108.671571518833801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7380 % Double Excitation Contribution (+/-): 0.2348 % / 2.0272 % ||T1||/||T2|| : 6.5733 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 | | 0.970222 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043641 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.032133 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.082035 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.044114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7180 % Double Excitation Contribution (+/-): 0.2601 % / 1.0219 % ||T1||/||T2|| : 8.7751 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 | | 0.976642 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023590 | | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.026955 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.024216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5224 % Double Excitation Contribution (+/-): 12.0340 % / 63.4437 % ||T1||/||T2|| : 0.5700 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 | | 0.206998 | | 2 1 | 1 2 | 8 | | 0.430101 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.516479 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.329774 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.549568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.099040 Printed all double excitations greater than 0.173756 ******************************************************************************* -------------------------- 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 0.4887571368 13.2997582359 2 0.6861170464 18.6701945631 3 0.7471951109 20.3322132426 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.858228905274231 @@ 3 2 -108.660868995694827 @@ 3 3 -108.599790931213192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5195 % Double Excitation Contribution : 17.4805 % ||T1||/||T2|| : 2.1727 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 | | 0.894229 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.149677 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.293830 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.140522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.181680 Printed all double excitations greater than 0.083619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4240 % Double Excitation Contribution : 4.5760 % ||T1||/||T2|| : 4.5665 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 | | 0.973846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.068904 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.046324 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.047219 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045471 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.044507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195370 Printed all double excitations greater than 0.042783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.1460 % Double Excitation Contribution : 40.8540 % ||T1||/||T2|| : 1.2032 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 | | -0.722853 | | 7 5 | 1 1 | 31 | | 0.238504 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.409431 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.395777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.153813 Printed all double excitations greater than 0.127834 ******************************************************************************* -------------------------- 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 0.4058809156 11.0445815390 2 0.6605055524 17.9732703599 3 0.6754145233 18.3789640940 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.941105126475264 @@ 3 2 -108.686480489686616 @@ 3 3 -108.671571518833801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7380 % Double Excitation Contribution (+/-): 0.2348 % / 2.0272 % ||T1||/||T2|| : 6.5733 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 | | 0.970222 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.082035 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043641 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.032133 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.044114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.030080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7180 % Double Excitation Contribution (+/-): 0.2601 % / 1.0219 % ||T1||/||T2|| : 8.7751 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 | | 0.976642 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023590 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.026955 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.024216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5224 % Double Excitation Contribution (+/-): 12.0340 % / 63.4437 % ||T1||/||T2|| : 0.5700 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 | | 0.206998 | | 3 1 | 1 2 | 8 | | 0.430101 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.516479 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.329774 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.549568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.099040 Printed all double excitations greater than 0.173756 ******************************************************************************* -------------------------- 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 0.7585915219 20.6423253616 2 0.7656670130 20.8348592683 3 0.7773148411 21.1518127927 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.588394520185290 @@ 4 2 -108.581319029091276 @@ 4 3 -108.569671201036115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3864 % Double Excitation Contribution : 39.6136 % ||T1||/||T2|| : 1.2347 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 | | 0.545976 | | 3 2 | 1 1 | 7 | | 0.545976 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.335306 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.258318 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.189946 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.258192 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.190071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.155417 Printed all double excitations greater than 0.125879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7310 % Double Excitation Contribution : 86.2690 % ||T1||/||T2|| : 0.3990 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 | | 0.255659 | | 3 2 | 1 1 | 7 | | 0.255659 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.328199 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.812916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.074111 Printed all double excitations greater than 0.185762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3634 % Double Excitation Contribution : 16.6366 % ||T1||/||T2|| : 2.2385 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 | | -0.643695 | | 3 2 | 1 1 | 7 | | 0.643694 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.165962 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.165955 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.165961 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.165955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.182607 Printed all double excitations greater than 0.081576 ******************************************************************************* -------------------------- 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 0.6636616005 18.0591507962 2 0.7199287235 19.5902570977 3 0.7392567196 20.1161986275 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.683324441629679 @@ 4 2 -108.627057318660704 @@ 4 3 -108.607729322491920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3660 % Double Excitation Contribution (+/-): 0.0943 % / 97.5397 % ||T1||/||T2|| : 0.1557 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 | | -0.106653 | | 3 2 | 1 1 | 7 | | -0.106653 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488664 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.457021 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488664 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.457021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.030764 Printed all double excitations greater than 0.197620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1672 % Double Excitation Contribution (+/-): 0.2609 % / 82.5720 % ||T1||/||T2|| : 0.4552 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 | | 0.289845 | | 3 2 | 1 1 | 7 | | -0.289845 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.479887 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.386857 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.479887 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.386857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.082867 Printed all double excitations greater than 0.182025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3507 % Double Excitation Contribution (+/-): 0.7413 % / 97.9080 % ||T1||/||T2|| : 0.1170 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 | | 0.081034 | | 3 2 | 1 1 | 7 | | -0.081034 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.335747 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.892009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.023244 Printed all double excitations greater than 0.198645 ******************************************************************************* -------------------------- 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 0.3442032963 9.3662481423 2 0.5486516747 14.9295715164 3 0.6767713385 18.4158849135 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.002782745801568 @@ 5 2 -108.798334367461678 @@ 5 3 -108.670214703639985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3222 % Double Excitation Contribution : 3.6778 % ||T1||/||T2|| : 5.1176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.685338 | | 7 3 | 1 1 | 37 | | -0.685338 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.044115 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.044115 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.057047 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044440 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.057047 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.044440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4837 % Double Excitation Contribution : 3.5163 % ||T1||/||T2|| : 5.2382 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 | | 0.212214 | | 5 1 | 2 2 | 16 | | 0.198798 | | 6 2 | 1 1 | 29 | | 0.641085 | | 7 3 | 1 1 | 37 | | 0.641085 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043465 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.047019 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.043465 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.047019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0248 % Double Excitation Contribution : 5.9752 % ||T1||/||T2|| : 3.9668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.951012 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.058590 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.067888 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084380 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.193933 Printed all double excitations greater than 0.048889 ******************************************************************************* -------------------------- 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 0.2364428706 6.4339377959 2 0.2845771263 7.7437375206 3 0.6420794168 17.4718697026 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.110543171504332 @@ 5 2 -109.062408915832464 @@ 5 3 -108.704906625362540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4214 % Double Excitation Contribution (+/-): 0.1552 % / 0.4234 % ||T1||/||T2|| : 13.1085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.687907 | | 7 3 | 1 1 | 37 | | 0.687907 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004014 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004014 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003335 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004088 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004368 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004368 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003335 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004088 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007027 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003168 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005381 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003423 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003563 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003124 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005197 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003951 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004958 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009779 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003423 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003563 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003124 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005197 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003951 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004958 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004599 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007027 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011015 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003481 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008547 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003093 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004288 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009779 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005381 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003168 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003927 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004011 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003927 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004011 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003752 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003525 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005136 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003345 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007221 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003081 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007221 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010823 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003686 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010823 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003686 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003098 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004938 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003625 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004474 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004901 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004648 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005197 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003130 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004093 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011292 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010336 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004231 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003476 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003877 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008560 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011292 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003130 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007833 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004093 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003280 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004994 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003752 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003525 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005136 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010823 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004901 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007221 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003081 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003686 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003345 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010823 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003686 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004938 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003625 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003098 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004474 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007221 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003130 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011292 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004093 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004648 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005197 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003130 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007833 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004093 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010336 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003476 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003877 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008560 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011292 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004231 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003280 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004994 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003423 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003423 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004599 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011015 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003481 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008547 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003093 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199421 Printed all double excitations greater than 0.003043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3696 % Double Excitation Contribution (+/-): 0.0974 % / 0.5330 % ||T1||/||T2|| : 12.5550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.691292 | | 7 3 | 1 1 | 37 | | 0.691292 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.004167 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004167 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.003326 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004128 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004425 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004425 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003326 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004128 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007999 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014873 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004592 | | 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003827 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.003696 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011747 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004024 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005215 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005127 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003196 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003922 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003396 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005095 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004075 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004852 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009478 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003460 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003504 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003396 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005095 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004075 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004852 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003922 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003460 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003504 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004676 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.007999 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004156 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014873 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004592 | | 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003827 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011747 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004024 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005215 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009478 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005127 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003696 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003196 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003514 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003754 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003514 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003754 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003871 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003567 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005087 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003393 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007037 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011081 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003758 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004366 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003347 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004790 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003783 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004576 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003264 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004886 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004589 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005086 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003801 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004049 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005090 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011131 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003831 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010794 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004301 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004082 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003187 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004058 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008866 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003355 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004070 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004931 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003871 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003567 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005087 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004366 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003264 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004886 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007037 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003393 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011081 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003758 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004790 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003783 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003347 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004576 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003355 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004070 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004589 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004082 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005086 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005090 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003801 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003831 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004049 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010794 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003187 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004058 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008866 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011131 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004301 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004931 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004843 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006226 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003220 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004011 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005393 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004927 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004450 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006894 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003321 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004843 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006226 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003220 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004011 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004676 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005393 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004156 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003321 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004927 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004450 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.003176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1794 % Double Excitation Contribution (+/-): 0.3055 % / 1.5151 % ||T1||/||T2|| : 7.3436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.957363 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.041992 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.041992 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | 0.032800 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.027325 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | 0.032800 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.027325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026986 ******************************************************************************* -------------------------- 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 0.3170234695 8.6266474332 2 0.7181978179 19.5431567616 3 0.8488916540 23.0995169506 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.029962572577574 @@ 6 2 -108.628788224216265 @@ 6 3 -108.498094388080702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1284 % Double Excitation Contribution : 5.8716 % ||T1||/||T2|| : 4.0039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.956466 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.142529 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.088425 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3704 % Double Excitation Contribution : 5.6296 % ||T1||/||T2|| : 4.0943 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 | | 0.954318 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.074178 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | 0.049675 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.049241 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.067573 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.051811 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.057662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194289 Printed all double excitations greater than 0.047453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.7010 % Double Excitation Contribution : 47.2990 % ||T1||/||T2|| : 1.0556 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 | | -0.328032 | | 6 1 | 1 1 | 1 | | -0.565876 | | 6 1 | 2 2 | 10 | | -0.256546 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.497951 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.161970 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.364207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.145191 Printed all double excitations greater than 0.137549 ******************************************************************************* -------------------------- 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 0.2690385417 7.3209111260 2 0.6948987672 18.9091573407 3 0.8197802836 22.3073562644 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.077947500394458 @@ 6 2 -108.652087274935951 @@ 6 3 -108.527205758528453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7104 % Double Excitation Contribution (+/-): 0.2401 % / 1.0494 % ||T1||/||T2|| : 8.7490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.977068 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031731 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051261 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5532 % Double Excitation Contribution (+/-): 0.2214 % / 1.2254 % ||T1||/||T2|| : 8.2535 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 | | 0.950886 | | 5 2 | 3 1 | 19 | | -0.232124 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.038345 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.025493 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.034064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.2100 % Double Excitation Contribution (+/-): 7.7061 % / 50.0839 % ||T1||/||T2|| : 0.8546 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 | | 0.412319 | | 6 1 | 1 1 | 1 | | -0.473998 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.399715 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.261008 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.518895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.129938 Printed all double excitations greater than 0.152039 ******************************************************************************* -------------------------- 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 0.3170234695 8.6266474332 2 0.7181978179 19.5431567616 3 0.8488916540 23.0995169506 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.029962572577560 @@ 7 2 -108.628788224216265 @@ 7 3 -108.498094388080702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1284 % Double Excitation Contribution : 5.8716 % ||T1||/||T2|| : 4.0039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.956466 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.088425 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.142529 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3704 % Double Excitation Contribution : 5.6296 % ||T1||/||T2|| : 4.0943 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 | | 0.954318 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | 0.049675 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.049241 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.074178 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.051811 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.067573 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | -0.057662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194289 Printed all double excitations greater than 0.047453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.7010 % Double Excitation Contribution : 47.2990 % ||T1||/||T2|| : 1.0556 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 | | -0.328032 | | 7 1 | 1 1 | 1 | | -0.565876 | | 7 1 | 2 2 | 10 | | -0.256546 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.161970 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.497951 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.364207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.145191 Printed all double excitations greater than 0.137549 ******************************************************************************* -------------------------- 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 0.2690385417 7.3209111253 2 0.6948987672 18.9091573407 3 0.8197802835 22.3073562627 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.077947500422951 @@ 7 2 -108.652087274936520 @@ 7 3 -108.527205758592189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7104 % Double Excitation Contribution (+/-): 0.2401 % / 1.0494 % ||T1||/||T2|| : 8.7490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.977068 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027779 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051261 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5532 % Double Excitation Contribution (+/-): 0.2214 % / 1.2254 % ||T1||/||T2|| : 8.2535 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 | | 0.950886 | | 5 3 | 3 1 | 22 | | -0.232124 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.038345 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.025493 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | 0.034064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.2100 % Double Excitation Contribution (+/-): 7.7061 % / 50.0839 % ||T1||/||T2|| : 0.8546 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 | | 0.412319 | | 7 1 | 1 1 | 1 | | -0.473998 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.261008 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.399715 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.518895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.129938 Printed all double excitations greater than 0.152039 ******************************************************************************* -------------------------- 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 0.3263901520 8.8815278273 2 0.3442033094 9.3662484974 3 0.9297589066 25.3000268311 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.020595890155263 @@ 8 2 -109.002782732754127 @@ 8 3 -108.417227135477305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4505 % Double Excitation Contribution : 2.5495 % ||T1||/||T2|| : 6.1825 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 | | -0.687640 | | 7 2 | 1 1 | 7 | | 0.687640 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007712 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007712 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007972 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007972 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012316 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008229 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022218 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016765 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006442 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009569 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008516 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.015713 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023680 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008421 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009569 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008516 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013943 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014034 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011690 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007621 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011690 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007621 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014034 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007257 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012316 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008229 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.015713 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023680 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008421 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009569 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022218 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016765 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006442 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009569 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013943 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006675 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007257 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006675 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007567 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007427 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009912 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021789 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014278 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007308 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.021789 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007308 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009034 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007651 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009285 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014278 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007690 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007690 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008314 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008314 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022871 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010227 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010227 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008253 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.022871 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008253 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010486 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007567 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007427 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009912 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014278 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014278 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.021789 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007308 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021789 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007308 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009034 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007651 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009285 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010227 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007690 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008314 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008253 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007690 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008314 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010227 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.022871 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022871 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008253 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010486 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012316 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.020345 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009569 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.015392 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.013430 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009569 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006419 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017736 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008229 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007284 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013943 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010110 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009647 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010300 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012316 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.013430 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009569 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008229 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.020345 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009569 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007284 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013943 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010110 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009647 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010300 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017736 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.015392 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.006387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3222 % Double Excitation Contribution : 3.6778 % ||T1||/||T2|| : 5.1176 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 | | 0.685337 | | 7 2 | 1 1 | 7 | | 0.685337 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.057046 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.044441 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.057046 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.044441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3035 % Double Excitation Contribution : 11.6965 % ||T1||/||T2|| : 2.7477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.655071 | | 7 2 | 2 1 | 8 | | 0.655113 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.070938 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.095303 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.095307 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.070933 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.068792 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.068795 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.086806 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.099712 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.099708 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.086801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.187940 Printed all double excitations greater than 0.068400 ******************************************************************************* -------------------------- 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 0.2845772522 7.7437409468 2 0.3190937664 8.6829830754 3 0.8368593060 22.7721001046 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.062408789922998 @@ 8 2 -109.027892275756827 @@ 8 3 -108.510126736138787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3696 % Double Excitation Contribution (+/-): 0.0974 % / 0.5330 % ||T1||/||T2|| : 12.5551 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 | | 0.691291 | | 7 2 | 1 1 | 7 | | 0.691291 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004167 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004167 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.003326 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004128 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003326 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004128 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003396 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006650 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007469 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004424 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010828 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009440 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003559 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004424 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003696 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006596 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003500 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006596 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003500 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003696 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003754 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003396 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.004676 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010828 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004155 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009440 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003559 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006650 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007469 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003515 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003754 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003515 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003871 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003567 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005087 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011082 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003267 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004885 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003758 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003393 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004366 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003347 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004788 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003783 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004578 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007036 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004589 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003832 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004082 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.010793 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004300 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003187 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004057 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005086 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003355 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011132 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005091 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004070 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004450 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008865 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003801 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004049 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004931 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003871 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003567 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005087 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003393 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007036 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004366 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011082 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003758 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004788 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003783 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003347 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004578 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003267 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004885 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004589 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005086 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005091 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003355 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003832 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004082 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003801 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.010793 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003187 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004057 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008865 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004070 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004450 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011132 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004049 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004300 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004931 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004843 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006227 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004041 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006939 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004731 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005900 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004926 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008469 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003221 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004012 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003694 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006894 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005096 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004075 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004853 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005129 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003196 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004843 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006227 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.004676 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004155 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005900 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004926 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003221 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004012 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004041 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006939 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003694 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006894 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005096 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004075 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004853 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005129 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003196 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008469 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.003176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9814 % Double Excitation Contribution (+/-): 0.1197 % / 0.8989 % ||T1||/||T2|| : 9.8578 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 | | 0.692750 | | 7 2 | 1 1 | 7 | | -0.692750 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.028708 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.022411 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.028708 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.022411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6163 % Double Excitation Contribution (+/-): 0.6024 % / 95.7813 % ||T1||/||T2|| : 0.1937 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 | | 0.112019 | | 8 1 | 1 2 | 4 | | -0.143374 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.672908 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.672906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.038033 Printed all double excitations greater than 0.196350 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 : -109.3469860421148780 Iter. 1: Coupled cluster CC3 energy : -109.3715513636894343 Iter. 2: Coupled cluster CC3 energy : -109.3687595328404001 Iter. 3: Coupled cluster CC3 energy : -109.3695358733285019 Iter. 4: Coupled cluster CC3 energy : -109.3696096868766148 Iter. 5: Coupled cluster CC3 energy : -109.3696221685115830 Iter. 6: Coupled cluster CC3 energy : -109.3696313797079398 Iter. 7: Coupled cluster CC3 energy : -109.3696346079596822 Iter. 8: Coupled cluster CC3 energy : -109.3696350372413946 Iter. 9: Coupled cluster CC3 energy : -109.3696351611236111 Iter. 10: Coupled cluster CC3 energy : -109.3696351895690384 Iter. 11: Coupled cluster CC3 energy : -109.3696352104735467 Iter. 12: Coupled cluster CC3 energy : -109.3696352112290811 CC3 energy converged to within 0.10D-07 is -109.369635211229 Final 2-norm of the CC vector function: 4.94527473D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9601885302 Total RSTAR energy: -109.3469860421 Total CC3 energy: -109.3696352112 +--------------------------------------------+ ! 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= 0.758591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5740314712 15.6201909111 2 0.6483670119 17.6429638695 3 0.6561158865 17.8538214739 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.795603740041685 @@ 1 2 -108.721268199342816 @@ 1 3 -108.713519324725141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2361 % Double Excitation Contribution : 97.7639 % ||T1||/||T2|| : 0.1512 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 | | 0.076386 | | 2 2 | 1 1 | 27 | | -0.079150 | | 3 3 | 1 1 | 34 | | -0.079150 | | 5 5 | 1 1 | 41 | | -0.039772 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.358296 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.358296 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.758801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.029907 Printed all double excitations greater than 0.197751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8291 % Double Excitation Contribution : 99.1709 % ||T1||/||T2|| : 0.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 16 | | 0.075341 | | 2 2 | 1 1 | 27 | | -0.026703 | | 3 3 | 1 1 | 34 | | 0.026703 | | 5 5 | 4 1 | 44 | | 0.024320 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.629818 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.629818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8950 Printed all single excitations greater than 0.018211 Printed all double excitations greater than 0.199169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9714 % Double Excitation Contribution : 22.0286 % ||T1||/||T2|| : 1.8814 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 | | 0.875439 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.105245 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.105245 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.229409 | | 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | -0.095189 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.229409 | | 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | -0.095189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.176603 Printed all double excitations greater than 0.093869 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= 0.656116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576835 15.696481 2 0.652493 17.755251 3 0.657105 17.880739 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= 0.657105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576810 15.695812 2 0.652454 17.754178 3 0.657101 17.880638 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.712533836841274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2848 % Double Excitation Contribution : 97.7152 % ||T1||/||T2|| : 0.1529 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 | | 0.077090 | | 2 2 | 1 1 | 27 | | -0.079995 | | 3 3 | 1 1 | 34 | | -0.079995 | | 5 5 | 1 1 | 41 | | -0.040459 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.358292 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.358292 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.758304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.030231 Printed all double excitations greater than 0.197702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8634 % Double Excitation Contribution : 99.1366 % ||T1||/||T2|| : 0.0933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 16 | | 0.076252 | | 2 2 | 1 1 | 27 | | -0.028254 | | 3 3 | 1 1 | 34 | | 0.028254 | | 5 5 | 4 1 | 44 | | 0.024874 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.629090 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.629090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8942 Printed all single excitations greater than 0.018584 Printed all double excitations greater than 0.199135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8464 % Double Excitation Contribution : 19.1536 % ||T1||/||T2|| : 2.0545 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 | | 0.891408 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.106219 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.106219 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.202770 | | 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | -0.088159 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.202770 | | 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | -0.088159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.179829 Printed all double excitations greater than 0.087530 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= 0.652454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576926 15.698954 2 0.652632 17.759011 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= 0.652632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576922 15.698834 2 0.652625 17.758834 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.717010044608600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2848 % Double Excitation Contribution : 97.7152 % ||T1||/||T2|| : 0.1529 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 | | 0.077090 | | 2 2 | 1 1 | 27 | | -0.079995 | | 3 3 | 1 1 | 34 | | -0.079995 | | 5 5 | 1 1 | 41 | | -0.040459 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.358292 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.358292 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.758304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.030231 Printed all double excitations greater than 0.197702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8639 % Double Excitation Contribution : 99.1361 % ||T1||/||T2|| : 0.0934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 16 | | 0.076280 | | 2 2 | 1 1 | 27 | | -0.028256 | | 3 3 | 1 1 | 34 | | 0.028256 | | 5 5 | 4 1 | 44 | | 0.024882 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.629064 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.629064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8941 Printed all single excitations greater than 0.018589 Printed all double excitations greater than 0.199134 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578880 15.752127 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578834 15.750863 Converged root to diff. 0.000046 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.790801625730239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3255 % Double Excitation Contribution : 97.6745 % ||T1||/||T2|| : 0.1543 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 | | 0.077742 | | 2 2 | 1 1 | 27 | | -0.080664 | | 3 3 | 1 1 | 34 | | -0.080664 | | 5 5 | 1 1 | 41 | | -0.041006 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.358304 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.358304 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.757896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.030499 Printed all double excitations greater than 0.197661 -------------------------- 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= 0.762162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6186850215 16.8352758248 2 0.7272818980 19.7903471550 3 0.7458885082 20.2966587748 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.750950189734567 @@ 1 2 -108.642353313243746 @@ 1 3 -108.623746703013538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9719 % Double Excitation Contribution (+/-): 0.4335 % / 1.5946 % ||T1||/||T2|| : 6.9504 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 | | 0.959609 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028534 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028534 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052918 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8438 % Double Excitation Contribution (+/-): 11.5084 % / 1.6478 % ||T1||/||T2|| : 2.5692 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 | | -0.301432 | | 2 2 | 1 1 | 27 | | -0.560423 | | 3 3 | 1 1 | 34 | | -0.560423 | | 5 5 | 1 1 | 41 | | 0.329862 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.321730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.186380 Printed all double excitations greater than 0.072543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5406 % Double Excitation Contribution (+/-): 7.2369 % / 2.2226 % ||T1||/||T2|| : 3.0938 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 | | -0.726710 | | 5 5 | 1 1 | 41 | | 0.586665 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.254607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.190306 Printed all double excitations greater than 0.061512 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= 0.745889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618718 16.836161 2 0.727501 19.796305 3 0.746049 20.301039 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= 0.746049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618718 16.836165 2 0.727500 19.796285 3 0.746049 20.301026 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.623586213066901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9745 % Double Excitation Contribution (+/-): 0.4329 % / 1.5926 % ||T1||/||T2|| : 6.9549 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 | | 0.959645 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028512 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028512 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052876 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2093 % Double Excitation Contribution (+/-): 11.1581 % / 1.6327 % ||T1||/||T2|| : 2.6112 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 | | -0.304476 | | 2 2 | 1 1 | 27 | | -0.560411 | | 3 3 | 1 1 | 34 | | -0.560411 | | 5 5 | 1 1 | 41 | | 0.332325 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.316609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.186772 Printed all double excitations greater than 0.071528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5843 % Double Excitation Contribution (+/-): 7.1962 % / 2.2195 % ||T1||/||T2|| : 3.1017 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 | | -0.726628 | | 5 5 | 1 1 | 41 | | 0.585541 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.253857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190352 Printed all double excitations greater than 0.061370 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= 0.727500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618762 16.837360 2 0.727744 19.802908 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= 0.727744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618762 16.837364 2 0.727743 19.802885 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.641892555215776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9780 % Double Excitation Contribution (+/-): 0.4321 % / 1.5899 % ||T1||/||T2|| : 6.9610 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 | | 0.959686 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028487 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028487 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052818 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6071 % Double Excitation Contribution (+/-): 10.7758 % / 1.6171 % ||T1||/||T2|| : 2.6588 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 | | -0.307772 | | 2 2 | 1 1 | 27 | | -0.560333 | | 3 3 | 1 1 | 34 | | -0.560333 | | 5 5 | 1 1 | 41 | | 0.335170 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.310923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.187197 Printed all double excitations greater than 0.070407 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619014 16.844236 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619014 16.844240 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.750620779593390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9996 % Double Excitation Contribution (+/-): 0.4280 % / 1.5724 % ||T1||/||T2|| : 6.9993 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 | | 0.959896 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052448 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197990 Printed all double excitations greater than 0.028287 ******************************************************************************* -------------------------- 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= 0.747195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4720228643 12.8443955166 2 0.6511683141 17.7191911802 3 0.6724815832 18.2991547333 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.897612346921605 @@ 2 2 -108.718466897134320 @@ 2 3 -108.697153628077132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5980 % Double Excitation Contribution : 31.4020 % ||T1||/||T2|| : 1.4780 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 | | 0.813908 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.409407 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.200460 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.224050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.165648 Printed all double excitations greater than 0.112075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7870 % Double Excitation Contribution : 77.2130 % ||T1||/||T2|| : 0.5432 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 | | -0.117654 | | 2 1 | 1 2 | 8 | | -0.116158 | | 6 5 | 1 1 | 31 | | 0.439605 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.444476 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.247327 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.660458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.095471 Printed all double excitations greater than 0.175742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5212 % Double Excitation Contribution : 8.4788 % ||T1||/||T2|| : 3.2854 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 | | 0.954040 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.079218 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.152584 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.063695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058237 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= 0.672482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472695 12.862696 2 0.653708 17.788300 3 0.673123 18.316619 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= 0.673123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472690 12.862536 2 0.653690 17.787822 3 0.673119 18.316488 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.696516641328188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.1315 % Double Excitation Contribution : 30.8685 % ||T1||/||T2|| : 1.4965 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 | | 0.817138 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.405553 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.198724 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.221296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.166291 Printed all double excitations greater than 0.111119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7170 % Double Excitation Contribution : 77.2830 % ||T1||/||T2|| : 0.5422 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 | | -0.130765 | | 2 1 | 1 2 | 8 | | -0.119904 | | 6 5 | 1 1 | 31 | | 0.434204 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.449649 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.243360 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.658578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.095325 Printed all double excitations greater than 0.175822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7403 % Double Excitation Contribution : 8.2597 % ||T1||/||T2|| : 3.3327 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 | | 0.955165 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.079026 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.147665 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.067574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191562 Printed all double excitations greater than 0.057479 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= 0.653690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472857 12.867083 2 0.654324 17.805056 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= 0.654324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472851 12.866927 2 0.654307 17.804594 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.715328395549648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.2584 % Double Excitation Contribution : 30.7416 % ||T1||/||T2|| : 1.5010 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 | | 0.817903 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.404647 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.198287 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.220626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.166443 Printed all double excitations greater than 0.110890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7194 % Double Excitation Contribution : 77.2806 % ||T1||/||T2|| : 0.5422 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 | | -0.134492 | | 2 1 | 1 2 | 8 | | -0.120854 | | 6 5 | 1 1 | 31 | | 0.432864 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.450841 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.242331 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.658036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.095330 Printed all double excitations greater than 0.175819 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474308 12.906582 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474297 12.906290 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.895337748907181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3745 % Double Excitation Contribution : 29.6255 % ||T1||/||T2|| : 1.5413 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 | | 0.824615 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.396422 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.194657 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.214740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.167779 Printed all double excitations greater than 0.108859 ******************************************************************************* -------------------------- 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= 0.675415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4023629805 10.9488536537 2 0.5725218431 15.5791118416 3 0.6274037857 17.0725254685 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.967272230747810 @@ 2 2 -108.797113368115347 @@ 2 3 -108.742231425491866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3853 % Double Excitation Contribution (+/-): 0.2959 % / 3.3189 % ||T1||/||T2|| : 5.1638 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 | | 0.963384 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049688 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038257 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.116320 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.071264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6019 % Double Excitation Contribution (+/-): 20.1221 % / 75.2760 % ||T1||/||T2|| : 0.2196 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 | | -0.053135 | | 2 1 | 1 2 | 8 | | 0.178118 | | 2 1 | 2 2 | 9 | | -0.046629 | | 6 5 | 1 1 | 31 | | 0.067195 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.574945 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.430033 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.582014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.042904 Printed all double excitations greater than 0.195344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0283 % Double Excitation Contribution (+/-): 34.7090 % / 55.2626 % ||T1||/||T2|| : 0.3339 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 | | -0.130389 | | 6 5 | 1 1 | 31 | | 0.278877 | | 6 5 | 2 1 | 32 | | -0.064923 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.567193 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.506852 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.498524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.063335 Printed all double excitations greater than 0.189707 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= 0.627404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402506 10.952737 2 0.574205 15.624901 3 0.629346 17.125383 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= 0.629346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402508 10.952793 2 0.574140 15.623157 3 0.629270 17.123308 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.740365191923843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4190 % Double Excitation Contribution (+/-): 0.2947 % / 3.2863 % ||T1||/||T2|| : 5.1889 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 | | 0.963565 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049521 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038148 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.115563 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.070676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6836 % Double Excitation Contribution (+/-): 19.9564 % / 75.3601 % ||T1||/||T2|| : 0.2217 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 | | -0.054556 | | 2 1 | 1 2 | 8 | | 0.179952 | | 2 1 | 2 2 | 9 | | -0.046703 | | 6 5 | 1 1 | 31 | | 0.067036 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.574576 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.428187 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.583333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.043283 Printed all double excitations greater than 0.195260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1113 % Double Excitation Contribution (+/-): 34.7275 % / 55.1612 % ||T1||/||T2|| : 0.3354 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 | | -0.139561 | | 6 5 | 1 1 | 31 | | 0.275800 | | 6 5 | 2 1 | 32 | | -0.064710 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.567249 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.507953 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.496371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.063597 Printed all double excitations greater than 0.189619 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= 0.574140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402662 10.956996 2 0.576004 15.673870 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= 0.576004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402665 10.957083 2 0.575945 15.672264 Converged root to diff. 0.000059 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.793690086069688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4556 % Double Excitation Contribution (+/-): 0.2936 % / 3.2509 % ||T1||/||T2|| : 5.2166 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 | | 0.963760 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049352 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038041 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.114726 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.070016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196424 Printed all double excitations greater than 0.037653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7743 % Double Excitation Contribution (+/-): 19.7739 % / 75.4518 % ||T1||/||T2|| : 0.2239 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 | | -0.056209 | | 2 1 | 1 2 | 8 | | 0.181957 | | 2 1 | 2 2 | 9 | | -0.046812 | | 6 5 | 1 1 | 31 | | 0.066792 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.574263 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.426148 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.584742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.043700 Printed all double excitations greater than 0.195167 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403142 10.970051 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403143 10.970069 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.966492572285645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5588 % Double Excitation Contribution (+/-): 0.2902 % / 3.1510 % ||T1||/||T2|| : 5.2971 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 | | 0.964311 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.048829 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.037724 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.112361 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.068150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037101 ******************************************************************************* -------------------------- 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= 0.747195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4720228643 12.8443955166 2 0.6511683141 17.7191911802 3 0.6724815832 18.2991547333 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.897612346921605 @@ 3 2 -108.718466897134320 @@ 3 3 -108.697153628077132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5980 % Double Excitation Contribution : 31.4020 % ||T1||/||T2|| : 1.4780 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 | | 0.813908 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.200460 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.409407 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.224050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.165648 Printed all double excitations greater than 0.112075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7870 % Double Excitation Contribution : 77.2130 % ||T1||/||T2|| : 0.5432 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 | | -0.117654 | | 3 1 | 1 2 | 8 | | -0.116158 | | 7 5 | 1 1 | 31 | | 0.439605 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.444476 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.660458 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.247327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.095471 Printed all double excitations greater than 0.175742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5212 % Double Excitation Contribution : 8.4788 % ||T1||/||T2|| : 3.2854 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 | | 0.954040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.079218 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.063695 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.152584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058237 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= 0.672482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472695 12.862696 2 0.653708 17.788300 3 0.673123 18.316619 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= 0.673123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472690 12.862536 2 0.653690 17.787822 3 0.673119 18.316488 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.696516641328188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.1315 % Double Excitation Contribution : 30.8685 % ||T1||/||T2|| : 1.4965 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 | | 0.817138 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.198724 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.405553 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.221296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.166291 Printed all double excitations greater than 0.111119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7170 % Double Excitation Contribution : 77.2830 % ||T1||/||T2|| : 0.5422 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 | | -0.130765 | | 3 1 | 1 2 | 8 | | -0.119904 | | 7 5 | 1 1 | 31 | | 0.434204 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.449649 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.658578 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.243360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.095325 Printed all double excitations greater than 0.175822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7403 % Double Excitation Contribution : 8.2597 % ||T1||/||T2|| : 3.3327 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 | | 0.955165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.079026 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.067574 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.147665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191562 Printed all double excitations greater than 0.057479 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= 0.653690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472857 12.867083 2 0.654324 17.805056 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= 0.654324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472851 12.866927 2 0.654307 17.804594 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.715328395549648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.2584 % Double Excitation Contribution : 30.7416 % ||T1||/||T2|| : 1.5010 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 | | 0.817903 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.198287 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.404647 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.220626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.166443 Printed all double excitations greater than 0.110890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7194 % Double Excitation Contribution : 77.2806 % ||T1||/||T2|| : 0.5422 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 | | -0.134492 | | 3 1 | 1 2 | 8 | | -0.120854 | | 7 5 | 1 1 | 31 | | 0.432864 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.450841 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.658036 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.242331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.095330 Printed all double excitations greater than 0.175819 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474308 12.906582 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474297 12.906290 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.895337748907181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3745 % Double Excitation Contribution : 29.6255 % ||T1||/||T2|| : 1.5413 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 | | 0.824615 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.194657 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.396422 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.214740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.167779 Printed all double excitations greater than 0.108859 ******************************************************************************* -------------------------- 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= 0.675415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4023629805 10.9488536537 2 0.5725218431 15.5791118416 3 0.6274037857 17.0725254685 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.967272230747810 @@ 3 2 -108.797113368115333 @@ 3 3 -108.742231425491852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3853 % Double Excitation Contribution (+/-): 0.2959 % / 3.3189 % ||T1||/||T2|| : 5.1638 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 | | 0.963384 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.116320 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049688 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038257 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.071264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6019 % Double Excitation Contribution (+/-): 20.1221 % / 75.2760 % ||T1||/||T2|| : 0.2196 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 | | -0.053135 | | 3 1 | 1 2 | 8 | | 0.178118 | | 3 1 | 2 2 | 9 | | -0.046629 | | 7 5 | 1 1 | 31 | | 0.067195 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.574945 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.430033 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.582014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.042904 Printed all double excitations greater than 0.195344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0283 % Double Excitation Contribution (+/-): 34.7090 % / 55.2626 % ||T1||/||T2|| : 0.3339 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 | | -0.130389 | | 7 5 | 1 1 | 31 | | 0.278877 | | 7 5 | 2 1 | 32 | | -0.064923 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.506852 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.567193 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.498524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.063335 Printed all double excitations greater than 0.189707 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= 0.627404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402506 10.952737 2 0.574205 15.624901 3 0.629346 17.125383 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= 0.629346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402508 10.952793 2 0.574140 15.623157 3 0.629270 17.123308 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.740365191923843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4190 % Double Excitation Contribution (+/-): 0.2947 % / 3.2863 % ||T1||/||T2|| : 5.1889 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 | | 0.963565 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.115563 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049521 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038148 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.070676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6836 % Double Excitation Contribution (+/-): 19.9564 % / 75.3601 % ||T1||/||T2|| : 0.2217 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 | | -0.054556 | | 3 1 | 1 2 | 8 | | 0.179952 | | 3 1 | 2 2 | 9 | | -0.046703 | | 7 5 | 1 1 | 31 | | 0.067036 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.574576 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.428187 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.583333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.043283 Printed all double excitations greater than 0.195260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1113 % Double Excitation Contribution (+/-): 34.7275 % / 55.1612 % ||T1||/||T2|| : 0.3354 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 | | -0.139561 | | 7 5 | 1 1 | 31 | | 0.275800 | | 7 5 | 2 1 | 32 | | -0.064710 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.507953 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.567249 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.496371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.063597 Printed all double excitations greater than 0.189619 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= 0.574140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402662 10.956996 2 0.576004 15.673870 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= 0.576004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402665 10.957083 2 0.575945 15.672264 Converged root to diff. 0.000059 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.793690086069688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4556 % Double Excitation Contribution (+/-): 0.2936 % / 3.2509 % ||T1||/||T2|| : 5.2166 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 | | 0.963760 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.114726 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049352 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038041 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.070016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196424 Printed all double excitations greater than 0.037653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7743 % Double Excitation Contribution (+/-): 19.7739 % / 75.4518 % ||T1||/||T2|| : 0.2239 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 | | -0.056209 | | 3 1 | 1 2 | 8 | | 0.181957 | | 3 1 | 2 2 | 9 | | -0.046812 | | 7 5 | 1 1 | 31 | | 0.066792 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.574263 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.426148 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.584742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.043700 Printed all double excitations greater than 0.195167 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403142 10.970051 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403143 10.970069 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.966492572285645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5588 % Double Excitation Contribution (+/-): 0.2902 % / 3.1510 % ||T1||/||T2|| : 5.2971 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 | | 0.964311 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.112361 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.048829 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.037724 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.068150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037101 ******************************************************************************* -------------------------- 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= 0.777315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6460931725 17.5810895535 2 0.6475761208 17.6214426276 3 0.7158769727 19.4800033509 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.723542038686602 @@ 4 2 -108.722059090456028 @@ 4 3 -108.653758238540789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0205 % Double Excitation Contribution : 99.9795 % ||T1||/||T2|| : 0.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.010134 | | 3 2 | 5 1 | 11 | | 0.010134 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482852 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.482847 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482846 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.482851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.002866 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4361 % Double Excitation Contribution : 99.5639 % ||T1||/||T2|| : 0.0662 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 | | -0.019230 | | 3 2 | 1 1 | 7 | | -0.019230 | | 4 1 | 1 2 | 4 | | -0.054728 | | 8 5 | 1 1 | 21 | | 0.017620 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.265235 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.917044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.013207 Printed all double excitations greater than 0.199563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5423 % Double Excitation Contribution : 92.4577 % ||T1||/||T2|| : 0.2856 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 | | 0.191363 | | 3 2 | 1 1 | 7 | | 0.191363 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.587699 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.284253 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.587700 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.284253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.054926 Printed all double excitations greater than 0.192310 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.715877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647650 17.623455 2 0.650129 17.690915 3 0.717520 19.524707 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.717520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647609 17.622340 2 0.650063 17.689103 3 0.717478 19.523575 Converged root to diff. 0.000042 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.652157014540677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0206 % Double Excitation Contribution : 99.9794 % ||T1||/||T2|| : 0.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.010145 | | 3 2 | 5 1 | 11 | | 0.010145 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482802 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.482801 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482801 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.482802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.002870 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4469 % Double Excitation Contribution : 99.5531 % ||T1||/||T2|| : 0.0670 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 | | -0.019891 | | 3 2 | 1 1 | 7 | | -0.019891 | | 4 1 | 1 2 | 4 | | -0.055139 | | 8 5 | 1 1 | 21 | | 0.017877 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.268305 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.916539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.013370 Printed all double excitations greater than 0.199553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3032 % Double Excitation Contribution : 89.6968 % ||T1||/||T2|| : 0.3389 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 | | 0.223789 | | 3 2 | 1 1 | 7 | | 0.223789 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.599062 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.233645 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.599062 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.233645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.064197 Printed all double excitations greater than 0.189417 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= 0.650063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649255 17.667130 2 0.652723 17.761507 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= 0.652723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649191 17.665393 2 0.652621 17.758710 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= 0.652621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649194 17.665461 2 0.652625 17.758817 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.717010661283439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0206 % Double Excitation Contribution : 99.9794 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.010155 | | 3 2 | 5 1 | 11 | | 0.010155 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482751 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.482751 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482750 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.482751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.002872 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4589 % Double Excitation Contribution : 99.5411 % ||T1||/||T2|| : 0.0679 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 | | -0.020666 | | 3 2 | 1 1 | 7 | | -0.020666 | | 4 1 | 1 2 | 4 | | -0.055548 | | 8 5 | 1 1 | 21 | | 0.018128 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.271271 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.916047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.013548 Printed all double excitations greater than 0.199541 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649276 17.667697 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.720359278112582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0206 % Double Excitation Contribution : 99.9794 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.010155 | | 3 2 | 5 1 | 11 | | 0.010155 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482751 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.482751 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482750 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.482751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.002872 Printed all double excitations greater than 0.199979 ******************************************************************************* -------------------------- 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= 0.739257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5781837645 15.7331805588 2 0.6174058142 16.8004668224 3 0.6373740346 17.3438297422 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.791451446766331 @@ 4 2 -108.752229397075880 @@ 4 3 -108.732261176583293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8413 % Double Excitation Contribution (+/-): 0.0828 % / 99.0760 % ||T1||/||T2|| : 0.0921 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 | | -0.062230 | | 3 2 | 1 1 | 7 | | -0.062230 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489336 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.465338 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489336 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.018344 Printed all double excitations greater than 0.199157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7085 % Double Excitation Contribution (+/-): 0.4909 % / 98.8006 % ||T1||/||T2|| : 0.0845 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 | | -0.058520 | | 3 2 | 1 1 | 7 | | 0.058520 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.762763 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.266276 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.291047 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.266276 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.291047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.016834 Printed all double excitations greater than 0.199290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2999 % Double Excitation Contribution (+/-): 0.3944 % / 96.3057 % ||T1||/||T2|| : 0.1847 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 | | 0.124554 | | 3 2 | 1 1 | 7 | | -0.124554 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.230492 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.419618 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.440923 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.371518 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.440923 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.371518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.036332 Printed all double excitations greater than 0.196672 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.637374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580836 15.805344 2 0.621624 16.915258 3 0.640212 17.421059 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580764 15.803403 2 0.621512 16.912201 3 0.640137 17.419025 Converged root to diff. 0.000075 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.729497793813820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8617 % Double Excitation Contribution (+/-): 0.0827 % / 99.0556 % ||T1||/||T2|| : 0.0932 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 | | -0.063031 | | 3 2 | 1 1 | 7 | | -0.063031 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489222 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.465187 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489222 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.018565 Printed all double excitations greater than 0.199136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7889 % Double Excitation Contribution (+/-): 0.4851 % / 98.7261 % ||T1||/||T2|| : 0.0892 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 | | -0.061728 | | 3 2 | 1 1 | 7 | | 0.061728 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.752358 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.274431 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.295972 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.274431 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.295972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.017764 Printed all double excitations greater than 0.199210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4152 % Double Excitation Contribution (+/-): 0.3971 % / 96.1877 % ||T1||/||T2|| : 0.1880 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 | | 0.126804 | | 3 2 | 1 1 | 7 | | -0.126804 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.231299 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.428250 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.438731 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.368067 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.438731 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.368067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.036961 Printed all double excitations greater than 0.196555 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= 0.621512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581232 15.816139 2 0.622250 16.932272 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= 0.622250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581214 15.815639 2 0.622221 16.931498 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.747414075445519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8629 % Double Excitation Contribution (+/-): 0.0828 % / 99.0544 % ||T1||/||T2|| : 0.0933 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 | | -0.063077 | | 3 2 | 1 1 | 7 | | -0.063077 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489215 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.465171 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489215 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.018578 Printed all double excitations greater than 0.199135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8051 % Double Excitation Contribution (+/-): 0.4838 % / 98.7111 % ||T1||/||T2|| : 0.0901 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 | | -0.062355 | | 3 2 | 1 1 | 7 | | 0.062355 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.750390 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.275908 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.296940 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.275908 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.296940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.017945 Printed all double excitations greater than 0.199193 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582228 15.843238 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.582228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582204 15.842567 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.787431559669983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8725 % Double Excitation Contribution (+/-): 0.0828 % / 99.0447 % ||T1||/||T2|| : 0.0938 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 | | -0.063454 | | 3 2 | 1 1 | 7 | | -0.063454 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489182 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.465090 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489182 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.018682 Printed all double excitations greater than 0.199126 ******************************************************************************* -------------------------- 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= 0.676771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3355110247 9.1297194003 2 0.5120615340 13.9339031419 3 0.6704166882 18.2429660842 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.034124186511420 @@ 5 2 -108.857573677187844 @@ 5 3 -108.699218522998052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8985 % Double Excitation Contribution : 4.1015 % ||T1||/||T2|| : 4.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.684874 | | 7 3 | 1 1 | 37 | | -0.684874 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.069957 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049434 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.069957 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.049434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1564 % Double Excitation Contribution : 3.8436 % ||T1||/||T2|| : 5.0018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.653686 | | 7 3 | 1 1 | 37 | | 0.653686 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.053284 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051899 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.053284 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1842 % Double Excitation Contribution : 7.8158 % ||T1||/||T2|| : 3.4343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.941956 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.067920 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.076679 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099066 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099066 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.057197 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.057197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192025 Printed all double excitations greater than 0.055913 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= 0.670417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335568 9.131268 2 0.512206 13.937846 3 0.670433 18.243415 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.699202013002179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8993 % Double Excitation Contribution : 4.1007 % ||T1||/||T2|| : 4.8359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.684874 | | 7 3 | 1 1 | 37 | | -0.684874 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.069934 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049420 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.069934 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.049420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1567 % Double Excitation Contribution : 3.8433 % ||T1||/||T2|| : 5.0019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.653658 | | 7 3 | 1 1 | 37 | | 0.653658 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.053267 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051894 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.053267 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1884 % Double Excitation Contribution : 7.8116 % ||T1||/||T2|| : 3.4353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.941983 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.067895 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.076655 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099032 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099032 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.057189 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.057189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192030 Printed all double excitations greater than 0.055899 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= 0.512206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336886 9.167147 2 0.515500 14.027459 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= 0.515500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336862 9.166479 2 0.515441 14.025859 Converged root to diff. 0.000059 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.854194362827613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9291 % Double Excitation Contribution : 4.0709 % ||T1||/||T2|| : 4.8543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.684927 | | 7 3 | 1 1 | 37 | | -0.684927 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040653 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040653 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.068974 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049165 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.068974 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.049165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1643 % Double Excitation Contribution : 3.8357 % ||T1||/||T2|| : 5.0071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.652796 | | 7 3 | 1 1 | 37 | | 0.652796 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.052582 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051721 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.052582 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.196127 Printed all double excitations greater than 0.039170 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338154 9.201642 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338146 9.201415 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.031489415880813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9575 % Double Excitation Contribution : 4.0425 % ||T1||/||T2|| : 4.8721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.684981 | | 7 3 | 1 1 | 37 | | -0.684981 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040897 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040897 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.068068 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.048923 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.068068 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.048923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040212 ******************************************************************************* -------------------------- 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= 0.642079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2363544566 6.4315319276 2 0.2812731447 7.6538316086 3 0.6350100314 17.2795019424 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.133280754653043 @@ 5 2 -109.088362066519252 @@ 5 3 -108.734625179799309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3565 % Double Excitation Contribution (+/-): 0.1613 % / 0.4822 % ||T1||/||T2|| : 12.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.689035 | | 7 3 | 1 1 | 37 | | 0.689035 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004044 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004044 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003380 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004169 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004513 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004513 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003380 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004169 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008966 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003402 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003745 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005634 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003574 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004403 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003408 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005647 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004224 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005287 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011669 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003574 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004403 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003408 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005647 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004224 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005287 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008966 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010584 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003402 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009119 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004566 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011669 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005634 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003745 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003901 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003951 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003901 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003951 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003896 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003684 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005360 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003661 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007730 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007730 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011489 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003781 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011489 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003781 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003283 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005524 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003999 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004561 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005554 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004701 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005303 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004182 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011907 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011667 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004660 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004014 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004525 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003253 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009521 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011907 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008116 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004182 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003288 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005183 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003896 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003684 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005360 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011489 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005554 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007730 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003781 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003661 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011489 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003781 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005524 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003999 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003283 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004561 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007730 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011907 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004182 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004701 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005303 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008116 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004182 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011667 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004014 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004525 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003253 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009521 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011907 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004660 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003288 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005183 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003574 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003574 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010584 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009119 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3185 % Double Excitation Contribution (+/-): 0.1106 % / 0.5708 % ||T1||/||T2|| : 12.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.692273 | | 7 3 | 1 1 | 37 | | 0.692273 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.004079 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004079 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004131 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004496 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004496 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004131 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005903 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014071 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003846 | | 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003557 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004339 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012270 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004005 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005433 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005366 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003937 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003497 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003412 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005487 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004337 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005149 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.003572 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011325 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003733 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003752 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003497 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003412 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003572 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005487 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004337 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005149 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003937 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003733 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003752 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006526 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.005903 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004846 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014071 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003846 | | 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003557 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012270 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004005 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005433 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011325 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005366 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004339 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003403 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003666 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003403 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003666 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003990 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003698 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005248 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003651 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007475 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011683 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003851 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004539 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003506 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005093 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004125 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004633 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003568 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005439 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004599 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005139 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003895 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004139 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005255 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011729 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003995 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012020 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004681 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004252 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003716 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004717 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003564 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009807 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003341 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004130 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005129 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003990 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003698 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005248 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004539 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003568 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005439 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007475 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003651 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011683 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003851 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005093 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004125 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003506 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004633 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003341 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004130 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004599 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004252 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005139 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005255 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003895 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003995 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004139 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012020 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003716 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004717 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003564 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009807 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011729 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004681 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005129 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005128 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006605 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003409 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004353 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005959 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004942 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004718 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007311 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003631 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005128 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006605 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003409 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004353 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006526 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005959 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004846 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003631 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004942 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004718 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1965 % Double Excitation Contribution (+/-): 0.3943 % / 2.4092 % ||T1||/||T2|| : 5.8881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.952140 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048666 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048666 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | 0.058309 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | 0.058309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.197177 Printed all double excitations greater than 0.033487 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= 0.635010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236378 6.432160 2 0.281313 7.654904 3 0.635005 17.279360 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.734630388635154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3565 % Double Excitation Contribution (+/-): 0.1613 % / 0.4822 % ||T1||/||T2|| : 12.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.689034 | | 7 3 | 1 1 | 37 | | 0.689034 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004044 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004044 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003380 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004169 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004513 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004513 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003380 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004169 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008966 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003402 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003744 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005635 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003574 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004403 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003408 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005646 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004224 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005287 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011669 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003574 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004403 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003408 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005646 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004224 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005287 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008966 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010584 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003402 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009119 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004566 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011669 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005635 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003744 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003901 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003951 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003901 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003951 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003896 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003684 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005360 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003661 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007730 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007730 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011489 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003781 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011489 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003781 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003283 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005524 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003999 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004561 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005554 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004701 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005303 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004182 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011907 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011667 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004660 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004014 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004525 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003253 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009521 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011907 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008116 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004182 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003288 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005183 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003896 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003684 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005360 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011489 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005554 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007730 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003781 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003661 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011489 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003781 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005524 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003999 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003283 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004561 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007730 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011907 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004182 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004701 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005303 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008116 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004182 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011667 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004014 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004525 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003253 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009521 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011907 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004660 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003288 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005183 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003574 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003574 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010584 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009119 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3185 % Double Excitation Contribution (+/-): 0.1106 % / 0.5708 % ||T1||/||T2|| : 12.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.692273 | | 7 3 | 1 1 | 37 | | 0.692273 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.004079 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004079 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004131 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004496 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004496 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004131 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005903 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014071 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003846 | | 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003557 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004339 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012270 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004005 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005433 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005366 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003937 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003497 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003412 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005487 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004337 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005149 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.003572 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011325 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003733 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003752 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003497 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003412 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003572 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005487 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004337 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005149 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003937 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003733 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003752 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006526 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.005903 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004846 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014071 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003846 | | 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003557 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012270 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004005 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005433 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011325 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005366 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004339 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003403 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003666 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003403 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003666 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003990 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003698 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005248 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003651 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007475 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011683 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003851 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004539 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003506 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005093 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004125 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004633 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003568 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005439 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004599 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005139 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003895 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004139 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005255 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011729 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003995 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012020 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004681 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004252 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003716 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004717 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003564 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009807 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003341 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004130 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005129 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003990 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003698 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005248 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004539 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003568 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005439 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007475 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003651 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011683 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003851 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005093 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004125 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003506 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004633 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003341 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004130 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004599 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004252 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005139 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005255 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003895 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003995 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004139 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012020 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003716 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004717 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003564 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009807 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011729 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004681 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005129 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005128 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006605 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003409 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004353 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005959 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004942 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004718 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007311 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003631 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005128 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006605 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003409 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004353 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006526 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005959 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004846 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003631 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004942 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004718 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1965 % Double Excitation Contribution (+/-): 0.3943 % / 2.4092 % ||T1||/||T2|| : 5.8881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.952140 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048666 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048666 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | 0.058309 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | 0.058309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.197177 Printed all double excitations greater than 0.033487 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= 0.281313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237561 6.464353 2 0.283166 7.705342 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= 0.283166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237556 6.464228 2 0.283158 7.705134 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.086476735125487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3622 % Double Excitation Contribution (+/-): 0.1604 % / 0.4774 % ||T1||/||T2|| : 12.4817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.688907 | | 7 3 | 1 1 | 37 | | 0.688907 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004052 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004052 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003380 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004166 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004506 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004506 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003380 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004166 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008830 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003358 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003680 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005610 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003564 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004286 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003375 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005600 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004187 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005245 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011538 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003564 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004286 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003375 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005600 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004187 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005245 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008830 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010611 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003358 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009031 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004540 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011538 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005610 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003680 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003913 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003966 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003913 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003966 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003889 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003675 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005349 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003633 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007689 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007689 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011444 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003776 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011444 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003776 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003271 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005476 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003965 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004553 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005494 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004703 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005302 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004178 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011865 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011530 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004621 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003932 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004456 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009436 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011865 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008092 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004178 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003299 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005174 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003889 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003675 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005349 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011444 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005494 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007689 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003776 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003633 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011444 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003776 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005476 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003965 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003271 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004553 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007689 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011865 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004178 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004703 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005302 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008092 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004178 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011530 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003932 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004456 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009436 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011865 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004621 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003299 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005174 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003564 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003564 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010611 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009031 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3230 % Double Excitation Contribution (+/-): 0.1093 % / 0.5677 % ||T1||/||T2|| : 12.1123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.692172 | | 7 3 | 1 1 | 37 | | 0.692172 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.004090 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004090 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.003295 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004137 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004497 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004497 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003295 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004137 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.006062 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014205 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003928 | | 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | 0.003600 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004273 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012188 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004009 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005415 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005332 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003933 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003488 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003325 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005444 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004300 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005104 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.003513 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011189 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003711 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003738 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003488 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003325 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003513 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005444 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004300 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005104 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003933 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003711 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003738 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006377 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.006062 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004786 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014205 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003928 | | 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | -0.003600 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012188 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004009 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005415 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011189 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005332 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004273 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003418 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003682 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003418 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003682 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003986 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003691 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005240 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003626 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007433 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011634 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003846 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004529 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003495 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005057 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004093 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004628 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003549 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005393 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004605 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005142 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003885 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004134 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005247 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011678 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003981 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011901 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004649 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004242 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003625 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004653 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003476 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009731 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003344 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004124 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005116 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003986 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003691 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005240 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004529 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003549 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005393 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007433 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003626 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011634 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003846 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005057 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004093 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003495 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004628 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003344 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004124 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004605 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004242 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005142 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005247 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003885 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003981 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004134 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011901 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003625 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004653 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003476 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009731 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011678 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004649 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005116 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005110 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006579 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003394 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004326 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005904 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004939 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004698 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007281 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003603 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005110 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006579 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003394 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004326 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006377 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005904 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004786 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003603 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004939 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004698 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.003291 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237694 6.467973 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237693 6.467964 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.131941900422163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3630 % Double Excitation Contribution (+/-): 0.1602 % / 0.4768 % ||T1||/||T2|| : 12.4891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.688900 | | 7 3 | 1 1 | 37 | | 0.688900 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004051 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.004051 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.003377 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004165 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004506 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004506 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.003377 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004165 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008813 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003354 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003677 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005605 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003562 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004276 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003371 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005594 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004181 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005239 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011521 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003562 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004276 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003371 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005594 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004181 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005239 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008813 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010612 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003354 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009015 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004535 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011521 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005605 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003677 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003912 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003968 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003912 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003968 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003887 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003674 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005347 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003630 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007685 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007685 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011437 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003776 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011437 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003776 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003269 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005470 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003962 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004551 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005489 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004703 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005301 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004177 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011860 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011518 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004618 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003926 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004451 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009429 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011860 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008086 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004177 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003301 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005172 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003887 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003674 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005347 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011437 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005489 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007685 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003776 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003630 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011437 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003776 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005470 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003962 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003269 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004551 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007685 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011860 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004177 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004703 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005301 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008086 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004177 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011518 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003926 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004451 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009429 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011860 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004618 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003301 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005172 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003562 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003562 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010612 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009015 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003193 ******************************************************************************* -------------------------- 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= 0.848892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3129085636 8.5146751473 2 0.7031897162 19.1347655412 3 0.7769665364 21.1423349403 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.056726647608386 @@ 6 2 -108.666445494984757 @@ 6 3 -108.592668674829000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3362 % Double Excitation Contribution : 7.6638 % ||T1||/||T2|| : 3.4711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.947658 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.167896 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.106012 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192183 Printed all double excitations greater than 0.055367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4086 % Double Excitation Contribution : 8.5914 % ||T1||/||T2|| : 3.2618 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 | | 0.935964 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.134356 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.074419 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058649 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.079223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.191216 Printed all double excitations greater than 0.058622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3058 % Double Excitation Contribution : 70.6942 % ||T1||/||T2|| : 0.6439 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 | | -0.167513 | | 5 2 | 1 1 | 17 | | -0.174472 | | 6 1 | 1 1 | 1 | | -0.452305 | | 6 1 | 1 2 | 9 | | 0.125278 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.594111 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.190996 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.488711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.108270 Printed all double excitations greater than 0.168160 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.776967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313144 8.521093 2 0.703812 19.151712 3 0.779281 21.205305 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.779281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313138 8.520916 2 0.703792 19.151151 3 0.779210 21.203382 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.590425219059000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3930 % Double Excitation Contribution : 7.6070 % ||T1||/||T2|| : 3.4851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.947952 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.167133 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.105464 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.192243 Printed all double excitations greater than 0.055161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5290 % Double Excitation Contribution : 8.4710 % ||T1||/||T2|| : 3.2871 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 | | 0.936759 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.131804 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.074282 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058517 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.078826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191342 Printed all double excitations greater than 0.058210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6380 % Double Excitation Contribution : 70.3620 % ||T1||/||T2|| : 0.6490 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 | | -0.169942 | | 5 2 | 1 1 | 17 | | -0.171713 | | 6 1 | 1 1 | 1 | | -0.455765 | | 6 1 | 1 2 | 9 | | 0.124790 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.592863 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.190276 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.487139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.108882 Printed all double excitations greater than 0.167764 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= 0.703792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313379 8.527475 2 0.704405 19.167836 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= 0.704405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313377 8.527429 2 0.704401 19.167715 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.665234614514816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4495 % Double Excitation Contribution : 7.5505 % ||T1||/||T2|| : 3.4992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.948247 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.166363 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104924 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192301 Printed all double excitations greater than 0.054956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6442 % Double Excitation Contribution : 8.3558 % ||T1||/||T2|| : 3.3118 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 | | 0.937531 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.129369 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.074139 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058380 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.078337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057813 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314533 8.558877 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314530 8.558806 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.055104865245198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6881 % Double Excitation Contribution : 7.3119 % ||T1||/||T2|| : 3.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.949489 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.163134 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.102608 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192549 Printed all double excitations greater than 0.054081 ******************************************************************************* -------------------------- 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= 0.819780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2653493498 7.2205231068 2 0.6815748997 18.5465964639 3 0.7240259080 19.7017471609 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.104285861447451 @@ 6 2 -108.688060311518271 @@ 6 3 -108.645609303215821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3841 % Double Excitation Contribution (+/-): 0.3001 % / 1.3158 % ||T1||/||T2|| : 7.8028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.975935 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034710 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.061235 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032987 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.027287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3748 % Double Excitation Contribution (+/-): 0.3557 % / 2.2695 % ||T1||/||T2|| : 6.0903 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 | | 0.948465 | | 5 2 | 3 1 | 19 | | -0.226633 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.081972 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.051937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8314 % Double Excitation Contribution (+/-): 15.2834 % / 66.8852 % ||T1||/||T2|| : 0.4658 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 | | 0.196008 | | 5 2 | 1 1 | 17 | | -0.212465 | | 6 1 | 1 1 | 1 | | -0.280403 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.491727 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.373002 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.589584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.084454 Printed all double excitations greater than 0.181294 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.724026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265695 7.229916 2 0.682369 18.568201 3 0.727380 19.793027 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.727380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265689 7.229768 2 0.682350 18.567684 3 0.727271 19.790040 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.727271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265689 7.229773 2 0.682350 18.567701 3 0.727274 19.790132 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.642361230997679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3964 % Double Excitation Contribution (+/-): 0.2981 % / 1.3055 % ||T1||/||T2|| : 7.8333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.975991 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034597 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060883 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032802 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.027063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4683 % Double Excitation Contribution (+/-): 0.3435 % / 2.1882 % ||T1||/||T2|| : 6.2048 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 | | 0.948823 | | 5 2 | 3 1 | 19 | | -0.226734 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.078777 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.051321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.031822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6732 % Double Excitation Contribution (+/-): 15.1323 % / 67.1945 % ||T1||/||T2|| : 0.4633 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 | | 0.199977 | | 5 2 | 1 1 | 17 | | -0.197538 | | 6 1 | 1 1 | 1 | | -0.285658 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.491906 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.370986 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.591905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.084079 Printed all double excitations greater than 0.181468 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= 0.682350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265839 7.233848 2 0.682694 18.577049 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= 0.682694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265839 7.233834 2 0.682692 18.577002 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.686942946321963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4014 % Double Excitation Contribution (+/-): 0.2971 % / 1.3016 % ||T1||/||T2|| : 7.8456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.976015 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034554 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060752 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032715 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.3388 % / 2.1549 % ||T1||/||T2|| : 6.2530 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 | | 0.948991 | | 5 2 | 3 1 | 19 | | -0.226687 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.077447 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.051022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267123 7.268796 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267122 7.268756 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.102513341450816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4445 % Double Excitation Contribution (+/-): 0.2896 % / 1.2659 % ||T1||/||T2|| : 7.9553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.976214 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034135 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059507 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032025 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024944 ******************************************************************************* -------------------------- 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= 0.848892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3129085636 8.5146751473 2 0.7031897162 19.1347655412 3 0.7769665364 21.1423349403 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.056726647608386 @@ 7 2 -108.666445494984771 @@ 7 3 -108.592668674829000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3362 % Double Excitation Contribution : 7.6638 % ||T1||/||T2|| : 3.4711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.947658 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.106012 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.167896 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192183 Printed all double excitations greater than 0.055367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4086 % Double Excitation Contribution : 8.5914 % ||T1||/||T2|| : 3.2618 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 | | 0.935964 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.134356 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058649 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.074419 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | -0.079223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.191216 Printed all double excitations greater than 0.058622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3058 % Double Excitation Contribution : 70.6942 % ||T1||/||T2|| : 0.6439 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 | | -0.167513 | | 5 3 | 1 1 | 20 | | -0.174472 | | 7 1 | 1 1 | 1 | | -0.452305 | | 7 1 | 1 2 | 9 | | 0.125278 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.190996 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.594111 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.488711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.108270 Printed all double excitations greater than 0.168160 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.776967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313144 8.521093 2 0.703812 19.151712 3 0.779281 21.205305 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.779281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313138 8.520916 2 0.703792 19.151151 3 0.779210 21.203382 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.590425219059000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3930 % Double Excitation Contribution : 7.6070 % ||T1||/||T2|| : 3.4851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.947952 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.105464 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.167133 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.192243 Printed all double excitations greater than 0.055161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5290 % Double Excitation Contribution : 8.4710 % ||T1||/||T2|| : 3.2871 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 | | 0.936759 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.131804 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058517 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.074282 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | -0.078826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191342 Printed all double excitations greater than 0.058210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6380 % Double Excitation Contribution : 70.3620 % ||T1||/||T2|| : 0.6490 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 | | -0.169942 | | 5 3 | 1 1 | 20 | | -0.171713 | | 7 1 | 1 1 | 1 | | -0.455765 | | 7 1 | 1 2 | 9 | | 0.124790 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.190276 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.592863 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.487139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.108882 Printed all double excitations greater than 0.167764 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= 0.703792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313379 8.527475 2 0.704405 19.167836 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= 0.704405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313377 8.527429 2 0.704401 19.167715 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.665234614514816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4495 % Double Excitation Contribution : 7.5505 % ||T1||/||T2|| : 3.4992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.948247 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104924 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.166363 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192301 Printed all double excitations greater than 0.054956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6442 % Double Excitation Contribution : 8.3558 % ||T1||/||T2|| : 3.3118 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 | | 0.937531 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.129369 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058380 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.074139 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | -0.078337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057813 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314533 8.558877 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314530 8.558806 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.055104865245198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6881 % Double Excitation Contribution : 7.3119 % ||T1||/||T2|| : 3.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.949489 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.102608 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.163134 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192549 Printed all double excitations greater than 0.054081 ******************************************************************************* -------------------------- 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= 0.819780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2653493498 7.2205231068 2 0.6815748997 18.5465964639 3 0.7240259080 19.7017471610 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.104285861447281 @@ 7 2 -108.688060311517773 @@ 7 3 -108.645609303213590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3841 % Double Excitation Contribution (+/-): 0.3001 % / 1.3158 % ||T1||/||T2|| : 7.8028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.975935 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032987 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.061235 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034710 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3748 % Double Excitation Contribution (+/-): 0.3557 % / 2.2695 % ||T1||/||T2|| : 6.0903 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 | | 0.948465 | | 5 3 | 3 1 | 22 | | -0.226633 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.081972 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | 0.051937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8314 % Double Excitation Contribution (+/-): 15.2834 % / 66.8852 % ||T1||/||T2|| : 0.4658 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 | | 0.196008 | | 5 3 | 1 1 | 20 | | -0.212465 | | 7 1 | 1 1 | 1 | | -0.280403 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.373002 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.491727 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.589584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.084454 Printed all double excitations greater than 0.181294 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.724026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265695 7.229916 2 0.682369 18.568201 3 0.727380 19.793027 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.727380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265689 7.229768 2 0.682350 18.567684 3 0.727271 19.790040 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.727271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265689 7.229773 2 0.682350 18.567701 3 0.727274 19.790132 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.642361230997579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3964 % Double Excitation Contribution (+/-): 0.2981 % / 1.3055 % ||T1||/||T2|| : 7.8333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.975991 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032802 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060883 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034597 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4683 % Double Excitation Contribution (+/-): 0.3435 % / 2.1882 % ||T1||/||T2|| : 6.2048 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 | | 0.948823 | | 5 3 | 3 1 | 22 | | -0.226734 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.078777 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | 0.051321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.031822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6732 % Double Excitation Contribution (+/-): 15.1323 % / 67.1945 % ||T1||/||T2|| : 0.4633 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 | | 0.199977 | | 5 3 | 1 1 | 20 | | -0.197538 | | 7 1 | 1 1 | 1 | | -0.285658 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.370986 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.491906 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.591905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.084079 Printed all double excitations greater than 0.181468 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= 0.682350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265839 7.233848 2 0.682694 18.577049 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= 0.682694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265839 7.233834 2 0.682692 18.577002 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.686942946322034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4014 % Double Excitation Contribution (+/-): 0.2971 % / 1.3016 % ||T1||/||T2|| : 7.8456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.976015 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032715 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060752 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034554 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.3388 % / 2.1549 % ||T1||/||T2|| : 6.2530 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 | | 0.948991 | | 5 3 | 3 1 | 22 | | -0.226687 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.077447 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | 0.051022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267123 7.268796 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267122 7.268756 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.102513341450816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4445 % Double Excitation Contribution (+/-): 0.2896 % / 1.2659 % ||T1||/||T2|| : 7.9553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.976214 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032025 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059507 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034135 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024944 ******************************************************************************* -------------------------- 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= 0.929759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3170797950 8.6281801262 2 0.3329240275 9.0593236238 3 0.9119307209 24.8148972187 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.052555416258585 @@ 8 2 -109.036711183773519 @@ 8 3 -108.457704490351645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3860 % Double Excitation Contribution : 2.6140 % ||T1||/||T2|| : 6.1037 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 | | -0.688588 | | 7 2 | 1 1 | 7 | | 0.688588 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007438 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007438 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007857 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007857 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012892 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008813 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020590 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015403 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009601 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008519 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014581 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023139 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007781 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009601 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008519 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014598 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014131 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011907 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007567 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011907 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007567 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014131 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006943 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012892 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008813 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014581 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023139 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007781 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009601 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020590 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015403 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009601 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014598 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006943 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007800 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007600 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010280 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022812 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015132 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007454 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022812 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007454 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009777 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008465 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009501 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015132 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007956 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007956 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008561 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008561 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023881 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010454 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010454 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008410 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023881 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008410 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010842 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007800 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007600 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010280 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015132 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015132 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022812 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007454 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022812 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007454 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009777 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008465 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009501 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010454 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007956 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008561 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008410 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007956 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008561 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010454 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023881 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023881 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008410 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010842 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012892 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018927 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009601 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016295 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.008591 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011191 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009601 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006679 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018518 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008813 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009004 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014598 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010947 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010283 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010698 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012892 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011191 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009601 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.008591 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008813 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018927 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009601 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009004 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014598 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010947 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010283 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010698 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018518 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016295 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197369 Printed all double excitations greater than 0.006467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8396 % Double Excitation Contribution : 4.1604 % ||T1||/||T2|| : 4.7996 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 | | 0.684764 | | 7 2 | 1 1 | 7 | | 0.684764 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071941 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.049884 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071941 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.049884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7098 % Double Excitation Contribution : 19.2902 % ||T1||/||T2|| : 2.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.627712 | | 7 2 | 2 1 | 8 | | 0.627731 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.111193 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.111196 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.122953 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.122956 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.105308 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.103533 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.123327 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.123325 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.103529 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.105305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.179677 Printed all double excitations greater than 0.087841 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.911931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317265 8.633210 2 0.333129 9.064903 3 0.912128 24.820275 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.912128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317263 8.633157 2 0.333127 9.064844 3 0.912126 24.820220 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.457508875564514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3858 % Double Excitation Contribution : 2.6142 % ||T1||/||T2|| : 6.1035 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 | | -0.688582 | | 7 2 | 1 1 | 7 | | 0.688582 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007440 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007440 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007859 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007859 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012891 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008811 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020602 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015425 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009600 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008521 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014590 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023156 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007790 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009600 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008521 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014596 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014129 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011905 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007570 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011905 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007570 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014129 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006948 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012891 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008811 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014590 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023156 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007790 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009600 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020602 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015425 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009600 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014596 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006948 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007799 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007599 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010279 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022808 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015130 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007453 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022808 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007453 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009773 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008461 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009501 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015130 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007954 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007954 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008560 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008560 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023878 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010454 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010454 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008410 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023878 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008410 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010840 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007799 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007599 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010279 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015130 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015130 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022808 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007453 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022808 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007453 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009773 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008461 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009501 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010454 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007954 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008560 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008410 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007954 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008560 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010454 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023878 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023878 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008410 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010840 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012891 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018946 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009600 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016286 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.008582 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011214 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009600 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006678 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018509 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008811 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008995 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014596 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010940 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010276 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010694 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012891 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011214 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009600 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.008582 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008811 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018946 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009600 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008995 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014596 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010940 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010276 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010694 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018509 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016286 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.006467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8442 % Double Excitation Contribution : 4.1558 % ||T1||/||T2|| : 4.8024 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 | | 0.684773 | | 7 2 | 1 1 | 7 | | 0.684772 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071787 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.049848 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071787 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.049848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8201 % Double Excitation Contribution : 19.1799 % ||T1||/||T2|| : 2.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.628114 | | 7 2 | 2 1 | 8 | | 0.628128 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.111121 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.111123 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.122205 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.122207 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.105195 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.103002 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.123227 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.123225 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.102999 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.105193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.179800 Printed all double excitations greater than 0.087590 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= 0.333127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321838 8.757645 2 0.338179 9.202331 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= 0.338179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321808 8.756845 2 0.338147 9.201444 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.031488341954457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3858 % Double Excitation Contribution : 2.6142 % ||T1||/||T2|| : 6.1035 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 | | -0.688375 | | 7 2 | 1 1 | 7 | | 0.688375 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007486 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007486 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007900 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007900 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012826 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008734 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020977 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015900 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009578 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008546 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014864 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023490 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007970 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009578 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008546 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014518 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014133 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011879 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007624 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011879 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007624 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014133 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007019 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012826 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008734 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014864 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023490 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007970 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009578 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020977 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015900 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009578 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014518 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007019 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007781 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007587 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010250 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022699 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015019 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007445 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022699 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007445 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009657 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008334 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009466 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015019 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007923 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007923 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008554 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008554 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023770 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010454 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010454 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008399 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023770 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008399 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010806 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007781 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007587 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010250 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015019 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015019 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022699 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007445 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022699 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007445 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009657 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008334 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009466 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010454 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007923 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008554 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008399 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007923 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008554 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010454 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023770 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023770 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008399 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010806 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012826 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019369 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009578 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016074 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.008294 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011779 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009578 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006640 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018328 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008734 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008684 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014518 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010761 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010122 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010596 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012826 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011779 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009578 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.008294 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008734 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019369 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009578 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008684 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014518 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010761 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010122 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010596 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018328 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016074 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.006467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9580 % Double Excitation Contribution : 4.0420 % ||T1||/||T2|| : 4.8724 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 | | 0.684981 | | 7 2 | 1 1 | 7 | | 0.684981 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068050 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.048921 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068050 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.048921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040209 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321903 8.759425 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.047732256916149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3858 % Double Excitation Contribution : 2.6142 % ||T1||/||T2|| : 6.1035 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 | | -0.688375 | | 7 2 | 1 1 | 7 | | 0.688375 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007486 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007486 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007900 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007900 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012826 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008734 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020977 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015900 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009578 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008546 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.014864 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023490 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007970 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009578 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008546 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014518 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014133 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011879 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007624 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011879 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007624 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014133 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007019 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012826 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008734 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.014864 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023490 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007970 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009578 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020977 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015900 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009578 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014518 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007019 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007781 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007587 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010250 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022699 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015019 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007445 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022699 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007445 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009657 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008334 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009466 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015019 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007923 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007923 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008554 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008554 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023770 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010454 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010454 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008399 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023770 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008399 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010806 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007781 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007587 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010250 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015019 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015019 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022699 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007445 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022699 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007445 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009657 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008334 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009466 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010454 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007923 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008554 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008399 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007923 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008554 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010454 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023770 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023770 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008399 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010806 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012826 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019369 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009578 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016074 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.008294 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011779 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009578 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006640 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018328 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008734 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008684 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014518 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010761 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010122 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010596 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012826 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011779 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009578 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.008294 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008734 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019369 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009578 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008684 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014518 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010761 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010122 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010596 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018328 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016074 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.006467 ******************************************************************************* -------------------------- 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= 0.836859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2799709130 7.6183960819 2 0.3093951320 8.4190698094 3 0.7318999906 19.9160118465 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.089664298205392 @@ 8 2 -109.060240079235967 @@ 8 3 -108.637735220666485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3159 % Double Excitation Contribution (+/-): 0.1115 % / 0.5727 % ||T1||/||T2|| : 12.0488 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 | | 0.692346 | | 7 2 | 1 1 | 7 | | 0.692346 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004071 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004071 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004126 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004126 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003501 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006079 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006998 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004493 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011113 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009365 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003430 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004493 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003690 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006956 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003525 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006956 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003525 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003690 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003655 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003501 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006624 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011113 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004885 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009365 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003430 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006079 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006998 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003394 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003655 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003394 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003992 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003702 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005253 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011712 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003587 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005471 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003854 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003666 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004545 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003512 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005113 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004146 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004637 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007502 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004593 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.004003 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004256 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.012098 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004701 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003776 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004757 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005136 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003338 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011759 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005258 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004134 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004729 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003621 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009853 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003900 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004143 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005135 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003992 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003702 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005253 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003666 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007502 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004545 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011712 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003854 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005113 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004146 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003512 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004637 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003587 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005471 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004593 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005136 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005258 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003338 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.004003 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004256 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003900 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.012098 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003776 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004757 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003621 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009853 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004134 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004729 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011759 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004143 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004701 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005135 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005139 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006621 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006296 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006371 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004978 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003476 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003614 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005199 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004944 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009012 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003419 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004370 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004382 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007328 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003315 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005519 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004361 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005176 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005388 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005139 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006621 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006624 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004885 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005199 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004944 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003476 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003614 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003419 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004370 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006296 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006371 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004382 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007328 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003315 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005519 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004361 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005176 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005388 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009012 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.003308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7914 % Double Excitation Contribution (+/-): 0.1375 % / 1.0711 % ||T1||/||T2|| : 9.0409 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 | | 0.693183 | | 7 2 | 1 1 | 7 | | -0.693183 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.036669 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.025316 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.036669 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.025316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1715 % Double Excitation Contribution (+/-): 0.6659 % / 97.1626 % ||T1||/||T2|| : 0.1490 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 | | 0.079421 | | 8 1 | 1 2 | 4 | | -0.118322 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.677340 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.677340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.029472 Printed all double excitations greater than 0.197817 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.731900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280703 7.638311 2 0.310368 8.445553 3 0.735226 20.006515 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.735226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280682 7.637758 2 0.310344 8.444880 3 0.735128 20.003844 Converged root to diff. 0.000098 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.634507435257703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3174 % Double Excitation Contribution (+/-): 0.1110 % / 0.5717 % ||T1||/||T2|| : 12.0619 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 | | 0.692305 | | 7 2 | 1 1 | 7 | | 0.692305 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004075 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004075 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004129 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004129 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003498 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006100 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007033 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004494 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011107 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009386 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003439 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004494 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003690 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006945 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003528 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006945 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003528 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003690 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003662 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003498 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006570 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011107 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004862 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009386 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003439 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006100 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007033 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003400 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003662 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003400 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003992 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003700 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005250 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011694 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003580 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005455 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003852 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003657 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004542 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003508 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005101 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004134 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004635 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007485 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004596 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003999 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004254 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.012053 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004690 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003740 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004732 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005138 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003339 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011741 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005257 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004131 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004722 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003586 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009825 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003897 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004141 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005132 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003992 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003700 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005250 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003657 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007485 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004542 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011694 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003852 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005101 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004134 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003508 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004635 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003580 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005455 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004596 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005138 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005257 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003339 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003999 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004254 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003897 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.012053 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003740 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004732 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003586 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009825 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004131 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004722 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011741 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004141 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004690 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005132 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005133 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006612 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006229 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006404 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004962 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003447 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003593 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005234 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004943 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008985 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003412 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004360 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004357 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007318 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005505 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004350 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005160 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005375 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005133 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006612 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006570 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004862 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005234 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004943 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003447 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003593 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003412 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004360 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006229 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006404 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004357 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007318 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005505 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004350 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005160 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005375 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008985 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.003305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8006 % Double Excitation Contribution (+/-): 0.1371 % / 1.0624 % ||T1||/||T2|| : 9.0759 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 | | 0.693171 | | 7 2 | 1 1 | 7 | | -0.693171 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.036215 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.025212 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.036215 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.025212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2050 % Double Excitation Contribution (+/-): 0.6611 % / 97.1339 % ||T1||/||T2|| : 0.1502 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 | | 0.080379 | | 8 1 | 1 2 | 4 | | -0.119057 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.677190 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.677190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.029699 Printed all double excitations greater than 0.197783 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= 0.310344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283037 7.701827 2 0.313464 8.529781 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= 0.313464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283024 7.701468 2 0.313448 8.529346 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.056187495131823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3227 % Double Excitation Contribution (+/-): 0.1094 % / 0.5679 % ||T1||/||T2|| : 12.1097 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 | | 0.692177 | | 7 2 | 1 1 | 7 | | 0.692177 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004089 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004089 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.003295 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004136 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003295 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004136 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003489 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006164 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007124 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004496 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011091 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009434 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003464 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004496 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003689 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006907 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003535 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006907 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003535 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003689 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003680 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003489 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006388 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011091 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004791 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009434 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003464 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006164 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007124 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003416 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003680 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003416 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003986 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003691 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005240 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011638 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003551 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005395 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003847 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003629 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004530 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003496 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005060 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004095 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004629 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007435 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004604 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003983 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004243 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.011908 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004651 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003631 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004657 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005142 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003344 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011681 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005249 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004124 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004699 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003483 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009737 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003886 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004134 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005117 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003986 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003691 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005240 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003629 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007435 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004530 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011638 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003847 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005060 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004095 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003496 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004629 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003551 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005395 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004604 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005142 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005249 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003344 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003983 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004243 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003886 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.011908 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003631 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004657 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003483 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009737 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004124 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004699 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011681 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004134 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004651 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005117 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005112 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006581 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006016 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006494 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004905 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003329 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003517 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005330 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004939 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008896 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003396 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004328 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004277 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007284 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005444 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004304 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005108 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005334 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005112 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006581 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006388 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004791 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005330 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004939 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003329 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003517 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003396 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004328 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006016 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006494 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004277 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007284 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005444 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004304 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005108 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005334 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008896 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.003292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8302 % Double Excitation Contribution (+/-): 0.1352 % / 1.0346 % ||T1||/||T2|| : 9.1917 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 | | 0.693146 | | 7 2 | 1 1 | 7 | | -0.693146 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.034823 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.024863 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.034823 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.024863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021631 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283151 7.704927 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283150 7.704912 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.086484878517979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3227 % Double Excitation Contribution (+/-): 0.1094 % / 0.5679 % ||T1||/||T2|| : 12.1097 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 | | 0.692177 | | 7 2 | 1 1 | 7 | | 0.692177 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004089 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004089 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.003295 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004136 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.003295 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004136 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003489 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006164 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007124 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004496 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011091 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009434 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003464 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004496 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003689 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006907 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003535 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006907 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003535 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003689 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003680 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003489 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006388 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011091 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004791 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009434 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003464 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006164 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007124 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003416 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003680 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003416 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003986 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003691 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005240 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011638 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003551 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005395 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003847 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003629 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004530 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003496 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005060 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004095 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004629 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007435 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004604 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003983 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004243 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.011908 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004651 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003631 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004657 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005142 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003344 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011681 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005249 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004124 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004699 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003483 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009737 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003886 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004134 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005117 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003986 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003691 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005240 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003629 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007435 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004530 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011638 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003847 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005060 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004095 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003496 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004629 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003551 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005395 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004604 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005142 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005249 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003344 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003983 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004243 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003886 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.011908 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003631 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004657 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003483 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009737 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004124 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004699 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011681 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004134 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004651 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005117 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005112 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006581 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006016 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006494 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004905 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003329 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003517 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005330 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004939 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008896 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003396 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004328 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004277 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007284 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005444 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004304 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005108 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005334 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005112 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006581 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006388 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004791 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005330 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004939 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003329 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003517 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003396 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004328 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006016 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006494 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004277 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007284 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005444 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004304 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005108 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005334 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008896 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.003292 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9601885302 Total MP2 energy: -109.3553848404 Total CC2 energy: -109.3643423143 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6607564 | 17.98010 | 145019.270 | 94.32 | | ^1Ag | 2 | 0.7869833 | 21.41490 | 172722.864 | 95.99 | | ^1Ag | 3 | 0.8028713 | 21.84724 | 176209.870 | 96.63 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6192060 | 16.84945 | 135900.011 | 98.28 | | ^3Ag | 2 | 0.7476019 | 20.34328 | 164079.647 | 98.86 | | ^3Ag | 3 | 0.7761721 | 21.12072 | 170350.082 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5059410 | 13.76735 | 111041.208 | 91.53 | | ^1B3u | 2 | 0.7000825 | 19.05021 | 153650.356 | 96.90 | | ^1B3u | 3 | 0.7566734 | 20.59013 | 166070.621 | 94.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4121980 | 11.21648 | 90466.995 | 98.24 | | ^3B3u | 2 | 0.6736400 | 18.33068 | 147846.891 | 99.07 | | ^3B3u | 3 | 0.7492369 | 20.38777 | 164438.501 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5059410 | 13.76735 | 111041.208 | 91.53 | | ^1B2u | 2 | 0.7000825 | 19.05021 | 153650.356 | 96.90 | | ^1B2u | 3 | 0.7566734 | 20.59013 | 166070.621 | 94.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4121980 | 11.21648 | 90466.995 | 98.24 | | ^3B2u | 2 | 0.6736400 | 18.33068 | 147846.891 | 99.07 | | ^3B2u | 3 | 0.7492369 | 20.38777 | 164438.501 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8028707 | 21.84722 | 176209.750 | 96.05 | | ^1B1g | 2 | 0.8077853 | 21.98096 | 177288.375 | 96.41 | | ^1B1g | 3 | 1.2058558 | 32.81301 | 264654.760 | 93.65 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7911169 | 21.52738 | 173630.080 | 99.01 | | ^3B1g | 2 | 0.8082476 | 21.99353 | 177389.834 | 98.86 | | ^3B1g | 3 | 1.2002649 | 32.66087 | 263427.685 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3633889 | 9.88831 | 79754.634 | 97.72 | | ^1B1u | 2 | 0.5485105 | 14.92573 | 120384.130 | 97.28 | | ^1B1u | 3 | 0.6678521 | 18.17318 | 146576.597 | 94.44 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2609967 | 7.10208 | 57282.155 | 99.50 | | ^3B1u | 2 | 0.3030825 | 8.24729 | 66518.924 | 99.47 | | ^3B1u | 3 | 0.6384155 | 17.37217 | 140115.995 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3192106 | 8.68616 | 70058.620 | 95.10 | | ^1B2g | 2 | 0.7338832 | 19.96998 | 161068.739 | 96.54 | | ^1B2g | 3 | 0.8895386 | 24.20558 | 195231.145 | 90.01 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2742931 | 7.46390 | 60200.383 | 98.75 | | ^3B2g | 2 | 0.7102127 | 19.32587 | 155873.662 | 99.03 | | ^3B2g | 3 | 0.8750531 | 23.81141 | 192051.953 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3192106 | 8.68616 | 70058.620 | 95.10 | | ^1B3g | 2 | 0.7338832 | 19.96998 | 161068.739 | 96.54 | | ^1B3g | 3 | 0.8895386 | 24.20558 | 195231.145 | 90.01 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2742931 | 7.46390 | 60200.382 | 98.75 | | ^3B3g | 2 | 0.7102127 | 19.32587 | 155873.662 | 99.03 | | ^3B3g | 3 | 0.8750531 | 23.81141 | 192051.949 | 98.69 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3415217 | 9.29328 | 74955.340 | 98.09 | | ^1Au | 2 | 0.3633887 | 9.88831 | 79754.594 | 97.72 | | ^1Au | 3 | 0.9561561 | 26.01833 | 209852.013 | 95.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3030830 | 8.24731 | 66519.029 | 99.47 | | ^3Au | 2 | 0.3399314 | 9.25000 | 74606.326 | 99.30 | | ^3Au | 3 | 0.9465105 | 25.75586 | 207735.049 | 98.72 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7035858974 2 ^1Ag -108.5773590309 3 ^1Ag -108.5614710634 1 ^3Ag -108.7451362981 2 ^3Ag -108.6167404271 3 ^3Ag -108.5881702224 1 ^1B3u -108.8584013377 2 ^1B3u -108.6642597765 3 ^1B3u -108.6076688817 1 ^3B3u -108.9521443503 2 ^3B3u -108.6907023046 3 ^3B3u -108.6151053671 1 ^1B2u -108.8584013377 2 ^1B2u -108.6642597765 3 ^1B2u -108.6076688817 1 ^3B2u -108.9521443503 2 ^3B2u -108.6907023046 3 ^3B2u -108.6151053671 1 ^1B1g -108.5614716122 2 ^1B1g -108.5565570325 3 ^1B1g -108.1584864897 1 ^3B1g -108.5732254510 2 ^3B1g -108.5560947536 3 ^3B1g -108.1640774567 1 ^1B1u -109.0009534606 2 ^1B1u -108.8158318530 3 ^1B1u -108.6964901932 1 ^3B1u -109.1033456114 2 ^3B1u -109.0612597937 3 ^3B1u -108.7259268619 1 ^1B2g -109.0451317530 2 ^1B2g -108.6304591336 3 ^1B2g -108.4748037596 1 ^3B2g -109.0900491859 2 ^3B2g -108.6541296478 3 ^3B2g -108.4892892219 1 ^1B3g -109.0451317530 2 ^1B3g -108.6304591336 3 ^1B3g -108.4748037596 1 ^3B3g -109.0900491885 2 ^3B3g -108.6541296467 3 ^3B3g -108.4892892413 1 ^1Au -109.0228206530 2 ^1Au -109.0009536405 3 ^1Au -108.4081861800 1 ^3Au -109.0612593127 2 ^3Au -109.0244108771 3 ^3Au -108.4178317804 Total SCF energy: -108.9601885302 Total RSTAR energy: -109.3643423143 Total CCSD energy: -109.3469860421 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6600365 | 17.96051 | 144861.258 | 31.87 | | ^1Ag | 2 | 0.6698696 | 18.22808 | 147019.389 | 64.08 | | ^1Ag | 3 | 0.7585910 | 20.64231 | 166491.473 | 72.39 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6243941 | 16.99063 | 137038.668 | 98.43 | | ^3Ag | 2 | 0.7418532 | 20.18685 | 162817.954 | 98.41 | | ^3Ag | 3 | 0.7621618 | 20.73948 | 167275.179 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4887571 | 13.29976 | 107269.791 | 82.52 | | ^1B3u | 2 | 0.6861170 | 18.67019 | 150585.284 | 95.42 | | ^1B3u | 3 | 0.7471951 | 20.33221 | 163990.370 | 59.15 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4058809 | 11.04458 | 89080.564 | 97.74 | | ^3B3u | 2 | 0.6605056 | 17.97327 | 144964.211 | 98.72 | | ^3B3u | 3 | 0.6754145 | 18.37896 | 148236.352 | 24.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4887571 | 13.29976 | 107269.791 | 82.52 | | ^1B2u | 2 | 0.6861170 | 18.67019 | 150585.284 | 95.42 | | ^1B2u | 3 | 0.7471951 | 20.33221 | 163990.370 | 59.15 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4058809 | 11.04458 | 89080.564 | 97.74 | | ^3B2u | 2 | 0.6605056 | 17.97327 | 144964.211 | 98.72 | | ^3B2u | 3 | 0.6754145 | 18.37896 | 148236.352 | 24.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7585915 | 20.64233 | 166491.593 | 60.39 | | ^1B1g | 2 | 0.7656670 | 20.83486 | 168044.484 | 13.73 | | ^1B1g | 3 | 0.7773148 | 21.15181 | 170600.887 | 83.36 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6636616 | 18.05915 | 145656.884 | 2.37 | | ^3B1g | 2 | 0.7199287 | 19.59026 | 158006.090 | 17.17 | | ^3B1g | 3 | 0.7392567 | 20.11620 | 162248.095 | 1.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3442033 | 9.36625 | 75543.891 | 96.32 | | ^1B1u | 2 | 0.5486517 | 14.92957 | 120415.123 | 96.48 | | ^1B1u | 3 | 0.6767713 | 18.41588 | 148534.139 | 94.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2364429 | 6.43394 | 51893.211 | 99.42 | | ^3B1u | 2 | 0.2845771 | 7.74374 | 62457.459 | 99.37 | | ^3B1u | 3 | 0.6420794 | 17.47187 | 140920.142 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3170235 | 8.62665 | 69578.608 | 94.13 | | ^1B2g | 2 | 0.7181978 | 19.54316 | 157626.200 | 94.37 | | ^1B2g | 3 | 0.8488917 | 23.09952 | 186310.181 | 52.70 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2690385 | 7.32091 | 59047.134 | 98.71 | | ^3B2g | 2 | 0.6948988 | 18.90916 | 152512.649 | 98.55 | | ^3B2g | 3 | 0.8197803 | 22.30736 | 179920.974 | 42.21 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3170235 | 8.62665 | 69578.608 | 94.13 | | ^1B3g | 2 | 0.7181978 | 19.54316 | 157626.200 | 94.37 | | ^1B3g | 3 | 0.8488917 | 23.09952 | 186310.181 | 52.70 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2690385 | 7.32091 | 59047.134 | 98.71 | | ^3B3g | 2 | 0.6948988 | 18.90916 | 152512.649 | 98.55 | | ^3B3g | 3 | 0.8197803 | 22.30736 | 179920.974 | 42.21 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3263902 | 8.88153 | 71634.358 | 97.45 | | ^1Au | 2 | 0.3442033 | 9.36625 | 75543.894 | 96.32 | | ^1Au | 3 | 0.9297589 | 25.30003 | 204058.491 | 88.30 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2845773 | 7.74374 | 62457.487 | 99.37 | | ^3Au | 2 | 0.3190938 | 8.68298 | 70032.986 | 98.98 | | ^3Au | 3 | 0.8368593 | 22.77210 | 183669.386 | 3.62 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6869495773 2 ^1Ag -108.6771164122 3 ^1Ag -108.5883950691 1 ^3Ag -108.7225919228 2 ^3Ag -108.6051328505 3 ^3Ag -108.5848242410 1 ^1B3u -108.8582289053 2 ^1B3u -108.6608689957 3 ^1B3u -108.5997909312 1 ^3B3u -108.9411051265 2 ^3B3u -108.6864804897 3 ^3B3u -108.6715715188 1 ^1B2u -108.8582289053 2 ^1B2u -108.6608689957 3 ^1B2u -108.5997909312 1 ^3B2u -108.9411051265 2 ^3B2u -108.6864804897 3 ^3B2u -108.6715715188 1 ^1B1g -108.5883945202 2 ^1B1g -108.5813190291 3 ^1B1g -108.5696712010 1 ^3B1g -108.6833244416 2 ^3B1g -108.6270573187 3 ^3B1g -108.6077293225 1 ^1B1u -109.0027827458 2 ^1B1u -108.7983343675 3 ^1B1u -108.6702147036 1 ^3B1u -109.1105431715 2 ^3B1u -109.0624089158 3 ^3B1u -108.7049066254 1 ^1B2g -109.0299625726 2 ^1B2g -108.6287882242 3 ^1B2g -108.4980943881 1 ^3B2g -109.0779475004 2 ^3B2g -108.6520872749 3 ^3B2g -108.5272057585 1 ^1B3g -109.0299625726 2 ^1B3g -108.6287882242 3 ^1B3g -108.4980943881 1 ^3B3g -109.0779475004 2 ^3B3g -108.6520872749 3 ^3B3g -108.5272057586 1 ^1Au -109.0205958902 2 ^1Au -109.0027827328 3 ^1Au -108.4172271355 1 ^3Au -109.0624087899 2 ^3Au -109.0278922758 3 ^3Au -108.5101267361 Total SCF energy: -108.9601885302 Total RSTAR energy: -109.3469860421 Total CC3 energy: -109.3696352112 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5788336 | 15.75086 | 127039.287 | 2.33 | | ^1Ag | 2 | 0.6526252 | 17.75883 | 143234.667 | 0.86 | | ^1Ag | 3 | 0.6571014 | 17.88064 | 144217.081 | 80.85 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6190144 | 16.84424 | 135857.963 | 98.00 | | ^3Ag | 2 | 0.7277427 | 19.80289 | 159721.050 | 87.61 | | ^3Ag | 3 | 0.7460490 | 20.30103 | 163738.827 | 90.58 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4742975 | 12.90629 | 104096.260 | 70.37 | | ^1B3u | 2 | 0.6543068 | 17.80459 | 143603.746 | 22.72 | | ^1B3u | 3 | 0.6731186 | 18.31649 | 147732.449 | 91.74 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4031426 | 10.97007 | 88479.581 | 96.56 | | ^3B3u | 2 | 0.5759451 | 15.67226 | 126405.343 | 4.77 | | ^3B3u | 3 | 0.6292700 | 17.12331 | 138108.804 | 10.11 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4742975 | 12.90629 | 104096.260 | 70.37 | | ^1B2u | 2 | 0.6543068 | 17.80459 | 143603.746 | 22.72 | | ^1B2u | 3 | 0.6731186 | 18.31649 | 147732.449 | 91.74 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4031426 | 10.97007 | 88479.581 | 96.56 | | ^3B2u | 2 | 0.5759451 | 15.67226 | 126405.343 | 4.77 | | ^3B2u | 3 | 0.6292700 | 17.12331 | 138108.804 | 10.11 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6492759 | 17.66770 | 142499.595 | 0.02 | | ^1B1g | 2 | 0.6526245 | 17.75882 | 143234.531 | 0.46 | | ^1B1g | 3 | 0.7174782 | 19.52357 | 157468.261 | 10.30 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5822037 | 15.84257 | 127778.931 | 0.87 | | ^3B1g | 2 | 0.6222211 | 16.93150 | 136561.753 | 0.81 | | ^3B1g | 3 | 0.6401374 | 17.41903 | 140493.922 | 3.42 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3381458 | 9.20142 | 74214.423 | 95.96 | | ^1B1u | 2 | 0.5154408 | 14.02586 | 113126.189 | 96.16 | | ^1B1u | 3 | 0.6704332 | 18.24342 | 147143.078 | 92.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2376933 | 6.46796 | 52167.651 | 99.36 | | ^3B1u | 2 | 0.2831585 | 7.70513 | 62146.102 | 99.32 | | ^3B1u | 3 | 0.6350048 | 17.27936 | 139367.448 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3145303 | 8.55881 | 69031.431 | 92.69 | | ^1B2g | 2 | 0.7044006 | 19.16772 | 154598.060 | 91.64 | | ^1B2g | 3 | 0.7792100 | 21.20338 | 171016.824 | 29.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2671219 | 7.26876 | 58626.473 | 98.44 | | ^3B2g | 2 | 0.6826923 | 18.57700 | 149833.632 | 97.51 | | ^3B2g | 3 | 0.7272740 | 19.79013 | 159618.187 | 17.67 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3145303 | 8.55881 | 69031.431 | 92.69 | | ^1B3g | 2 | 0.7044006 | 19.16772 | 154598.060 | 91.64 | | ^1B3g | 3 | 0.7792100 | 21.20338 | 171016.824 | 29.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2671219 | 7.26876 | 58626.473 | 98.44 | | ^3B3g | 2 | 0.6826923 | 18.57700 | 149833.632 | 97.51 | | ^3B3g | 3 | 0.7272740 | 19.79013 | 159618.187 | 17.67 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3219030 | 8.75942 | 70649.532 | 97.39 | | ^1Au | 2 | 0.3381469 | 9.20144 | 74214.659 | 95.96 | | ^1Au | 3 | 0.9121263 | 24.82022 | 200188.589 | 80.82 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2831503 | 7.70491 | 62144.314 | 99.32 | | ^3Au | 2 | 0.3134477 | 8.52935 | 68793.821 | 98.83 | | ^3Au | 3 | 0.7351278 | 20.00384 | 161341.896 | 2.21 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7908016257 2 ^1Ag -108.7170100446 3 ^1Ag -108.7125338368 1 ^3Ag -108.7506207796 2 ^3Ag -108.6418925552 3 ^3Ag -108.6235862131 1 ^1B3u -108.8953377489 2 ^1B3u -108.7153283955 3 ^1B3u -108.6965166413 1 ^3B3u -108.9664925723 2 ^3B3u -108.7936900861 3 ^3B3u -108.7403651919 1 ^1B2u -108.8953377489 2 ^1B2u -108.7153283955 3 ^1B2u -108.6965166413 1 ^3B2u -108.9664925723 2 ^3B2u -108.7936900861 3 ^3B2u -108.7403651919 1 ^1B1g -108.7203592781 2 ^1B1g -108.7170106613 3 ^1B1g -108.6521570145 1 ^3B1g -108.7874315597 2 ^3B1g -108.7474140754 3 ^3B1g -108.7294977938 1 ^1B1u -109.0314894159 2 ^1B1u -108.8541943628 3 ^1B1u -108.6992020130 1 ^3B1u -109.1319419004 2 ^3B1u -109.0864767351 3 ^3B1u -108.7346303886 1 ^1B2g -109.0551048652 2 ^1B2g -108.6652346145 3 ^1B2g -108.5904252191 1 ^3B2g -109.1025133415 2 ^3B2g -108.6869429463 3 ^3B2g -108.6423612310 1 ^1B3g -109.0551048652 2 ^1B3g -108.6652346145 3 ^1B3g -108.5904252191 1 ^3B3g -109.1025133415 2 ^3B3g -108.6869429463 3 ^3B3g -108.6423612310 1 ^1Au -109.0477322569 2 ^1Au -109.0314883420 3 ^1Au -108.4575088756 1 ^3Au -109.0864848785 2 ^3Au -109.0561874951 3 ^3Au -108.6345074353 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8180.647 1738.842 Date and time (Linux) : Wed Oct 9 09:55:33 2019 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 16 minutes 21 seconds Total wall time used in DALTON: 28 minutes 59 seconds Date and time (Linux) : Wed Oct 9 09:55:33 2019 Host name : nazare073.cluster