************************************************************************ *************** 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 08:30:28 2019 Host name : nazare024.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 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 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.55000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.372362 0.000000 1.000000 0.000000 IC 2.372362 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213027.75 MHz ( 7.105841 cm-1) @ Nuclear repulsion energy : 44.545454545455 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 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 0.36 seconds Total CPU time used in HERMIT: 0.37 seconds Total wall time used in HERMIT: 0.09 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -16.162949 -1.434231 -0.237312 Huckel EHT eigenvalues for symmetry : 2 -0.774200 Huckel EHT eigenvalues for symmetry : 3 -0.774200 Huckel EHT eigenvalues for symmetry : 5 -15.653242 -0.756197 -0.033669 Huckel EHT eigenvalues for symmetry : 6 -0.243200 Huckel EHT eigenvalues for symmetry : 7 -0.243200 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:30:28 2019 Host name : nazare024.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -102.497116435 6.80D+00 -1.02D+02 2 1 1 0 2 0 1 0 Virial theorem: -V/T = 1.914310 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.690842641 3.07D+00 -3.19D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.852098 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -105.914425426 4.00D-01 -2.24D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.887551 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.921299556 6.51D-02 -6.87D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890034 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -105.921658773 1.19D-02 -3.59D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890592 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -105.921670443 1.39D-03 -1.17D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890547 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -105.921670611 2.52D-04 -1.68D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890550 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -105.921670615 2.05D-05 -3.69D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890548 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -105.921670615 1.43D-06 -4.64D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890548 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 10 -105.921670615 3.23D-07 -1.71D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -105.921670614748 3.23D-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 -15.82923076 -1.53608886 -0.63900654 0.43080596 0.51713414 1.08082039 1.53798242 1.97845942 3.49262225 4.03097972 4.72743755 5.10949162 6.10744063 8.00718337 11.77205971 16.04747393 2 B3u -1.02939756 0.41891555 1.63129060 2.13686929 3.85705762 4.42482239 5.19737290 7.29007000 3 B2u -1.02939757 0.41891555 1.63129061 2.13686929 3.85705762 4.42482239 5.19737291 7.29007001 4 B1g 1.08082039 4.03097972 5.10949162 5 B1u -15.51716846 -0.56877851 0.42250027 0.86227769 1.67410051 1.73092085 2.11381376 4.00116743 4.52321035 4.65739956 6.03834608 7.02725617 7.43105272 12.27181435 13.54656839 55.73023884 6 B2g 0.40798615 0.97110035 2.06000541 3.92070722 5.01599798 5.18409313 7.01451900 11.42206720 7 B3g 0.40798615 0.97110035 2.06000541 3.92070722 5.01599798 5.18409313 7.01451900 11.42206720 8 Au 1.67410051 4.52321035 7.43105272 E(LUMO) : 0.40798615 au (symmetry 6) - E(HOMO) : -0.56877851 au (symmetry 5) ------------------------------------------ gap : 0.97676466 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.167 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -105.921670614748 @ Nuclear repulsion: 44.545454545455 @ Electronic energy: -150.467125160203 @ Final gradient norm: 0.000000323369 Date and time (Linux) : Wed Oct 9 08:30:28 2019 Host name : nazare024.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7088 -0.0568 0.0084 -0.1201 -0.0721 0.0000 -0.0113 2 N :s 0.0617 0.8652 -0.0755 -0.2185 -0.3966 0.0000 -0.5350 3 N :s -0.0217 -0.1109 0.1071 0.4329 -0.5365 0.0000 1.7139 4 N :s -0.0233 -0.2394 0.2974 -1.8119 0.7499 -0.0000 -1.2207 5 N :pz -0.0563 -0.7039 1.0661 0.3279 0.1792 0.0000 0.5390 6 N :pz 0.0621 0.4768 -0.4886 -0.1355 -0.1031 -0.0000 0.4440 7 N :pz 0.0174 0.2396 -0.1985 -0.3376 -2.4650 0.0000 1.8930 8 N :dxx -0.0055 -0.0078 0.0166 0.0647 -0.0299 0.0043 0.1356 9 N :dyy -0.0055 -0.0078 0.0166 0.0647 -0.0299 -0.0043 0.1356 10 N :dzz 0.0051 0.0169 -0.0205 0.0605 -0.0022 -0.0000 -0.0450 11 N :dxx -0.0020 -0.0133 0.0083 0.3299 -0.2755 0.2647 0.8379 12 N :dyy -0.0020 -0.0133 0.0083 0.3299 -0.2755 -0.2647 0.8379 13 N :dzz -0.0075 -0.0703 0.0535 0.5266 0.0692 -0.0000 -0.5493 14 N :fxxz -0.0021 -0.0195 0.0174 -0.0085 -0.0099 -0.0011 -0.0006 15 N :fyyz -0.0021 -0.0195 0.0174 -0.0085 -0.0099 0.0011 -0.0006 16 N :fzzz -0.0049 -0.0209 0.0248 -0.0164 -0.0484 0.0000 0.1248 Orbital 8 9 10 11 12 13 1 N :s -0.6127 -0.0649 -0.0000 0.0799 0.0000 1.6464 2 N :s -2.6622 -0.6900 -0.0000 0.2137 0.0000 5.1085 3 N :s 0.0711 -2.8225 0.0000 1.6746 0.0000 -2.7101 4 N :s -0.3251 1.0070 -0.0000 -0.0939 -0.0000 -0.5795 5 N :pz -1.3941 1.6110 -0.0000 0.8017 0.0000 1.6303 6 N :pz 1.1240 -5.2131 0.0000 -0.6135 -0.0000 -6.5758 7 N :pz -0.3201 -1.9519 0.0000 0.4071 0.0000 -0.5355 8 N :dxx 0.0643 -0.1513 0.2620 -0.0995 -0.2973 -0.3896 9 N :dyy 0.0643 -0.1513 -0.2620 -0.0995 0.2973 -0.3896 10 N :dzz 0.1878 -0.0092 0.0000 -0.2039 -0.0000 -0.6259 11 N :dxx 0.4016 -0.7130 -0.1615 0.1587 0.0803 -0.8764 12 N :dyy 0.4016 -0.7130 0.1615 0.1587 -0.0803 -0.8764 13 N :dzz 1.0771 1.6421 -0.0000 -0.5581 -0.0000 0.0363 14 N :fxxz -0.1138 0.0783 -0.1546 -0.1105 -0.3345 0.6925 15 N :fyyz -0.1138 0.0783 0.1546 -0.1105 0.3345 0.6925 16 N :fzzz -0.1890 -0.1050 -0.0000 0.4849 0.0000 0.5904 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.8525 0.1143 -0.3815 -2.1911 -0.0000 -0.1263 -0.3510 2 N :px -0.1779 0.7630 1.4469 3.6764 0.0000 -1.4013 3.5932 3 N :px -0.2209 -0.7762 -0.2137 0.2213 0.0000 0.2676 -0.2623 4 N :dxz -0.0478 -0.0261 0.0028 0.0995 -0.0000 0.5726 0.2112 5 N :dxz -0.0219 0.0336 1.1376 -0.3228 0.0000 -0.8818 -0.3388 6 N :fxxx 0.0001 -0.0581 -0.0495 -0.2674 -0.1172 0.0922 -0.5966 7 N :fxyy 0.0001 -0.0581 -0.0495 -0.2674 0.3517 0.0922 -0.5966 8 N :fxzz 0.0051 -0.0819 -0.1816 -0.3877 -0.0000 0.5888 -0.4593 Orbital 8 1 N :px -3.1657 2 N :px 2.5037 3 N :px 0.9782 4 N :dxz -0.4245 5 N :dxz -0.7574 6 N :fxxx -0.3300 7 N :fxyy -0.3300 8 N :fxzz 0.7173 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.8525 0.1143 -0.3815 -2.1911 0.0000 -0.1263 -0.3510 2 N :py -0.1779 0.7630 1.4469 3.6764 -0.0000 -1.4013 3.5932 3 N :py -0.2209 -0.7762 -0.2137 0.2213 -0.0000 0.2676 -0.2623 4 N :dyz -0.0478 -0.0261 0.0028 0.0995 0.0000 0.5726 0.2112 5 N :dyz -0.0219 0.0336 1.1376 -0.3228 -0.0000 -0.8818 -0.3388 6 N :fxxy 0.0001 -0.0581 -0.0495 -0.2674 0.3517 0.0922 -0.5966 7 N :fyyy 0.0001 -0.0581 -0.0495 -0.2674 -0.1172 0.0922 -0.5966 8 N :fyzz 0.0051 -0.0819 -0.1816 -0.3877 0.0000 0.5888 -0.4593 Orbital 8 1 N :py 3.1657 2 N :py -2.5037 3 N :py -0.9782 4 N :dyz 0.4245 5 N :dyz 0.7574 6 N :fxxy 0.3300 7 N :fyyy 0.3300 8 N :fyzz -0.7173 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0086 -0.5240 0.5945 2 N :dxy 0.5294 0.3230 -0.1607 3 N :fxyz -0.0022 0.3091 0.6691 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7078 0.0005 0.0085 0.1122 0.0000 -0.0502 0.2407 2 N :s -0.0181 0.5519 0.2812 0.1941 0.0000 -0.5115 1.3977 3 N :s 0.0164 -0.0116 -0.1642 -1.2960 0.0000 -0.1696 -3.1536 4 N :s 0.0048 -0.3396 37.5672 71.0818 -0.0000 23.2858 54.1117 5 N :pz -0.0290 0.4067 0.1365 -0.2353 0.0000 -0.2699 0.3934 6 N :pz 0.0280 -0.0304 0.0758 -0.8440 -0.0000 1.4646 1.3879 7 N :pz 0.0095 0.1092 -9.1891 -14.7598 0.0000 -5.2465 -10.6965 8 N :dxx -0.0003 0.0013 0.0063 -0.0946 -0.0307 0.0414 -0.1680 9 N :dyy -0.0003 0.0013 0.0063 -0.0946 0.0307 0.0414 -0.1680 10 N :dzz 0.0022 0.0020 -0.0358 -0.1488 0.0000 -0.0801 -0.3983 11 N :dxx 0.0001 0.0119 -0.2807 -1.3535 -0.8377 -0.5962 -2.7145 12 N :dyy 0.0001 0.0119 -0.2807 -1.3535 0.8377 -0.5962 -2.7145 13 N :dzz 0.0000 0.0057 -0.0656 -1.0613 -0.0000 0.4559 -2.0749 14 N :fxxz -0.0017 0.0028 -0.0372 -0.0776 0.1137 -0.1482 -0.3005 15 N :fyyz -0.0017 0.0028 -0.0372 -0.0776 -0.1137 -0.1482 -0.3005 16 N :fzzz -0.0018 0.0019 -0.0462 -0.0437 0.0000 -0.1768 -0.1921 Orbital 8 9 10 11 12 1 N :s 0.1007 0.0000 -0.2557 0.2204 0.0392 2 N :s 0.5132 0.0000 -0.2414 0.3868 -0.1488 3 N :s -4.6727 -0.0000 6.7286 3.5815 -6.5396 4 N :s 33.0982 0.0000 -20.3425 8.3488 26.5590 5 N :pz -1.5565 -0.0000 0.6270 0.0921 1.0824 6 N :pz 8.3868 0.0000 -6.5068 -6.0048 12.1959 7 N :pz -6.0593 -0.0000 3.1689 -1.9104 -5.4103 8 N :dxx 0.1304 -0.0324 0.3373 -0.4003 -0.0679 9 N :dyy 0.1304 0.0324 0.3373 -0.4003 -0.0679 10 N :dzz -1.0450 -0.0000 0.7650 0.5147 -1.1536 11 N :dxx -2.5367 0.6904 2.2344 0.2164 -2.8421 12 N :dyy -2.5367 -0.6904 2.2344 0.2164 -2.8421 13 N :dzz -1.9274 -0.0000 2.8910 1.1542 -2.7881 14 N :fxxz -0.9559 -0.5545 0.7621 1.5188 -1.7451 15 N :fyyz -0.9559 0.5545 0.7621 1.5188 -1.7451 16 N :fzzz -0.8224 0.0000 0.2404 0.3215 -1.5004 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.2906 -0.5788 -0.6166 -2.6838 0.0000 0.7613 -0.8974 2 N :px 0.7845 1.8230 -8.7082 14.8009 -0.0000 3.7122 19.1752 3 N :px 2.4013 2.7187 -2.1064 1.8145 -0.0000 0.7560 0.5958 4 N :dxz -0.0117 -0.1083 0.3348 -0.9842 0.0000 0.0558 -1.7856 5 N :dxz -0.4824 -1.4367 4.2096 -4.3829 0.0000 -1.9350 -4.5722 6 N :fxxx -0.0037 -0.0153 0.1502 -0.4224 -0.2075 -0.1502 -1.2263 7 N :fxyy -0.0037 -0.0153 0.1502 -0.4224 0.6225 -0.1502 -1.2263 8 N :fxzz 0.0266 0.0725 -0.1077 0.0806 -0.0000 0.5722 -0.3697 Orbital 8 1 N :px 6.7632 2 N :px -12.3304 3 N :px -1.6468 4 N :dxz -1.5303 5 N :dxz 1.1396 6 N :fxxx 0.9389 7 N :fxyy 0.9389 8 N :fxzz 1.2648 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.2906 -0.5788 -0.6166 -2.6838 -0.0000 0.7613 -0.8974 2 N :py 0.7845 1.8230 -8.7082 14.8009 0.0000 3.7122 19.1752 3 N :py 2.4013 2.7187 -2.1064 1.8145 0.0000 0.7560 0.5958 4 N :dyz -0.0117 -0.1083 0.3348 -0.9842 -0.0000 0.0558 -1.7856 5 N :dyz -0.4824 -1.4367 4.2096 -4.3829 -0.0000 -1.9350 -4.5722 6 N :fxxy -0.0037 -0.0153 0.1502 -0.4224 0.6225 -0.1502 -1.2263 7 N :fyyy -0.0037 -0.0153 0.1502 -0.4224 -0.2075 -0.1502 -1.2263 8 N :fyzz 0.0266 0.0725 -0.1077 0.0806 0.0000 0.5722 -0.3697 Orbital 8 1 N :py 6.7632 2 N :py -12.3304 3 N :py -1.6468 4 N :dyz -1.5303 5 N :dyz 1.1396 6 N :fxxy 0.9389 7 N :fyyy 0.9389 8 N :fyzz 1.2648 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0613 0.0649 1.5649 2 N :dxy 1.6754 -1.3808 0.7632 3 N :fxyz -0.2274 1.1090 -1.4460 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:30:28 2019 Host name : nazare024.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -106.2622175662470028 Iter. 1: Coupled cluster CC2 energy : -106.2622105870638904 Iter. 2: Coupled cluster CC2 energy : -106.2632336456321127 Iter. 3: Coupled cluster CC2 energy : -106.2633025053572311 Iter. 4: Coupled cluster CC2 energy : -106.2632809591709844 Iter. 5: Coupled cluster CC2 energy : -106.2632807224720466 Iter. 6: Coupled cluster CC2 energy : -106.2632816801907580 Iter. 7: Coupled cluster CC2 energy : -106.2632816662407436 Iter. 8: Coupled cluster CC2 energy : -106.2632816521746264 Iter. 9: Coupled cluster CC2 energy : -106.2632816535845848 CC2 energy converged to within 0.10D-07 is -106.263281653585 Final 2-norm of the CC vector function: 1.54155237D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.9216706147 Total MP2 energy: -106.2622175662 Total CC2 energy: -106.2632816536 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6924881675 18.8435615878 2 0.7146215345 19.4458411402 3 0.8025469578 21.8384136153 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.570793486045275 @@ 1 2 -105.548660119078406 @@ 1 3 -105.460734695783287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9331 % Double Excitation Contribution : 3.0669 % ||T1||/||T2|| : 5.6219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.439663 | | 1 1 | 2 3 | 28 | | 0.218722 | | 5 5 | 1 2 | 68 | | 0.849083 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052841 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.038827 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.038827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8064 % Double Excitation Contribution : 3.1936 % ||T1||/||T2|| : 5.5057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.864667 | | 5 5 | 1 2 | 68 | | 0.441743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.057900 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.070618 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.036576 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.035898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9841 % Double Excitation Contribution : 4.0159 % ||T1||/||T2|| : 4.8888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.944247 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.082891 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.056761 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.048173 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.041578 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.041578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.040080 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6022428348 16.3878611654 2 0.6867455490 18.6872969870 3 0.7837189035 21.3260761960 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.661038818785855 @@ 1 2 -105.576536104631899 @@ 1 3 -105.479562750075971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5049 % Double Excitation Contribution (+/-): 0.1684 % / 0.3267 % ||T1||/||T2|| : 14.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.659011 | | 5 5 | 1 2 | 68 | | 0.709552 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.014380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7694 % Double Excitation Contribution (+/-): 0.3596 % / 0.8710 % ||T1||/||T2|| : 8.9588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.724147 | | 1 1 | 2 3 | 28 | | -0.294190 | | 5 5 | 1 2 | 68 | | -0.607501 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.034979 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.023745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7327 % Double Excitation Contribution (+/-): 0.3538 % / 0.9135 % ||T1||/||T2|| : 8.8267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.928266 | | 5 5 | 1 2 | 68 | | -0.315093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.029272 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.033761 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.023249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022515 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6490177095 17.6606702520 2 0.6728351814 18.3087766317 3 1.0586038310 28.8060755714 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.614263944093025 @@ 2 2 -105.590446472161759 @@ 2 3 -105.204677822587911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1832 % Double Excitation Contribution : 2.8168 % ||T1||/||T2|| : 5.8738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.973854 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052329 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.043484 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.041592 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.040802 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.040457 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.039564 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.046612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4420 % Double Excitation Contribution : 3.5580 % ||T1||/||T2|| : 5.2063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.971280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | 0.040265 | | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.047582 | | 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.037747 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.084371 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.039802 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.039961 | | 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.040635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6676 % Double Excitation Contribution : 3.3324 % ||T1||/||T2|| : 5.3859 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 | 22 | | 0.967017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.049619 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.056976 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.060610 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | 0.049217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196639 Printed all double excitations greater than 0.036510 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5679288613 15.4541304487 2 0.6618747632 18.0105284808 3 1.0355505635 28.1787642522 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.695352792288318 @@ 2 2 -105.601406890367272 @@ 2 3 -105.227731090086863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3977 % Double Excitation Contribution (+/-): 0.1473 % / 0.4549 % ||T1||/||T2|| : 12.8468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.230745 | | 6 5 | 1 2 | 46 | | 0.940631 | | 6 5 | 2 2 | 47 | | -0.226622 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.018847 | | 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.015612 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.016702 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.017677 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.016470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9112 % Double Excitation Contribution (+/-): 0.2963 % / 0.7924 % ||T1||/||T2|| : 9.5313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.961588 | | 6 5 | 1 2 | 46 | | 0.214772 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.023496 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.026229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9861 % Double Excitation Contribution (+/-): 0.3127 % / 0.7012 % ||T1||/||T2|| : 9.8807 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 | 22 | | 0.788544 | | 6 5 | 2 2 | 47 | | -0.567805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.020275 | | 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.020262 | | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | -0.021654 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.024702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020139 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6490177096 17.6606702550 2 0.6728351814 18.3087766299 3 1.0586038306 28.8060755601 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.614263943983744 @@ 3 2 -105.590446472228578 @@ 3 3 -105.204677823002257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1832 % Double Excitation Contribution : 2.8168 % ||T1||/||T2|| : 5.8738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.973854 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052329 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.043484 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.041592 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.039564 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.040802 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.040457 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.046612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4420 % Double Excitation Contribution : 3.5580 % ||T1||/||T2|| : 5.2063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.971280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | 0.040265 | | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.047582 | | 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.037747 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.084371 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.039961 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.039802 | | 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.040635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6676 % Double Excitation Contribution : 3.3324 % ||T1||/||T2|| : 5.3859 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 | 25 | | 0.967017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.056976 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | 0.049217 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.060610 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.049619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196639 Printed all double excitations greater than 0.036510 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5679288613 15.4541304497 2 0.6618747633 18.0105284830 3 1.0355505633 28.1787642477 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.695352792251185 @@ 3 2 -105.601406890285247 @@ 3 3 -105.227731090252547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3977 % Double Excitation Contribution (+/-): 0.1473 % / 0.4549 % ||T1||/||T2|| : 12.8468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.230745 | | 7 5 | 1 2 | 46 | | 0.940631 | | 7 5 | 2 2 | 47 | | -0.226622 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.018847 | | 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.015612 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.017677 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.016702 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.016470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9112 % Double Excitation Contribution (+/-): 0.2963 % / 0.7924 % ||T1||/||T2|| : 9.5313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.961588 | | 7 5 | 1 2 | 46 | | 0.214772 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.023496 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.026229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9861 % Double Excitation Contribution (+/-): 0.3127 % / 0.7012 % ||T1||/||T2|| : 9.8807 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 | 25 | | 0.788544 | | 7 5 | 2 2 | 47 | | -0.567805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.020262 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | -0.021654 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.020275 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.024702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020139 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0463407764 28.4723808822 2 1.0506278013 28.5890367620 3 1.2162957766 33.0970916897 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.216940877147252 @@ 4 2 -105.212653852315867 @@ 4 3 -105.046985876996118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7961 % Double Excitation Contribution : 3.2039 % ||T1||/||T2|| : 5.4966 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 | 17 | | 0.694020 | | 3 2 | 1 1 | 10 | | 0.694020 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.042961 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.044204 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.036495 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.040587 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.042961 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.040587 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.044204 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.036495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8801 % Double Excitation Contribution : 3.1199 % ||T1||/||T2|| : 5.5724 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 | 17 | | -0.694491 | | 3 2 | 1 1 | 10 | | 0.694491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.043019 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.038385 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.036598 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.038385 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.043019 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038385 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038385 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.036598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196855 Printed all double excitations greater than 0.035327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1117 % Double Excitation Contribution : 2.8883 % ||T1||/||T2|| : 5.7985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.980345 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.048635 | | 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.037000 | | 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | 0.038166 | | 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.037000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033990 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0335071952 28.1231613728 2 1.0519225351 28.6242682626 3 1.2040035512 32.7626032214 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.229774458366236 @@ 4 2 -105.211359118452336 @@ 4 3 -105.059278102400796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9802 % Double Excitation Contribution (+/-): 0.3101 % / 0.7097 % ||T1||/||T2|| : 9.8518 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 | 17 | | 0.699736 | | 3 2 | 1 1 | 10 | | 0.699736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021291 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8912 % Double Excitation Contribution (+/-): 0.3229 % / 0.7859 % ||T1||/||T2|| : 9.4437 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 | 17 | | -0.701688 | | 3 2 | 1 1 | 10 | | 0.701688 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021754 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.021244 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.021754 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.021244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1854 % Double Excitation Contribution (+/-): 0.1992 % / 0.6154 % ||T1||/||T2|| : 11.0347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.988735 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.021406 | | 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.018513 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.019026 | | 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.018513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018051 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 73 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6595212318 17.9464856334 2 0.7013057842 19.0835011417 3 0.7744547266 21.0739851175 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.603760421776229 @@ 5 2 -105.561975869415221 @@ 5 3 -105.488826927031312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0521 % Double Excitation Contribution : 2.9479 % ||T1||/||T2|| : 5.7378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.947552 | | 5 1 | 1 3 | 29 | | 0.235847 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.039212 | | 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.035817 | | 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.035817 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.042990 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.085679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1316 % Double Excitation Contribution : 3.8684 % ||T1||/||T2|| : 4.9850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.219300 | | 1 5 | 2 2 | 73 | | 0.448640 | | 5 1 | 1 3 | 29 | | 0.839746 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057479 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.053172 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.083571 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.041709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5241 % Double Excitation Contribution : 3.4759 % ||T1||/||T2|| : 5.2697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.876482 | | 5 1 | 1 3 | 29 | | -0.420269 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.040151 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.040151 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.078079 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.043771 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.046141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196493 Printed all double excitations greater than 0.037288 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 73 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5947519542 16.1840239341 2 0.6879072389 18.7189081794 3 0.7635405622 20.7769955978 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.668529699431843 @@ 5 2 -105.575374414652018 @@ 5 3 -105.499741091389652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5139 % Double Excitation Contribution (+/-): 0.1325 % / 0.3536 % ||T1||/||T2|| : 14.3081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.861198 | | 5 1 | 1 3 | 29 | | 0.458865 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003253 | | 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003252 | | 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003691 | | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004100 | | 5 1 1 1 | 4 2 2 3 | 18 28 | (+) 2286 | -0.003344 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.005468 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004960 | | 5 1 1 1 | 2 2 3 3 | 30 28 | (-) 2298 | -0.002875 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.007006 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.008620 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004705 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.007182 | | 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003468 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.003392 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.006632 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.005736 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008620 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004705 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003099 | | 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.005062 | | 1 1 5 1 | 12 1 1 2 | 70 14 | (-) 1162 | 0.002893 | | 1 1 5 1 | 1 1 2 2 | 72 14 | (-) 1164 | 0.002907 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003253 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.007355 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.003443 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.008060 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.006624 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | -0.002880 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003882 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.002865 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003035 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.002860 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003040 | | 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.002846 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004169 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (+) 3497 | -0.003002 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.005934 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006290 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.010081 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009272 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.013250 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004781 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005167 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004169 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.002865 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (+) 4145 | -0.003002 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.005934 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009272 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.013250 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003040 | | 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.002846 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004781 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005167 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006290 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.010081 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003035 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.002860 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.009478 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004249 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.009188 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.012392 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.008516 | | 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.003406 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.005581 | | 7 5 3 5 | 4 2 1 2 | 54 69 | (-) 5766 | 0.003253 | | 7 5 3 5 | 6 2 1 2 | 56 69 | (-) 5768 | 0.003011 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.005028 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.008313 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005968 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.007000 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.003496 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (+) 6183 | -0.003535 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.003746 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.005139 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006416 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.009478 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004249 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006706 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.006101 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.002832 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.002832 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.002855 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.004895 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004964 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.008895 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004303 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.002943 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003272 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.002984 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.007049 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.005363 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.005644 | | 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.002852 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.008495 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003001 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004234 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.004815 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.003413 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004220 | | 8 6 3 5 | 2 2 1 2 | 40 47 | (+) 9374 | -0.002970 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.004815 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.002855 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.004895 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004964 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.008895 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004303 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.002943 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003272 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.002984 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.007049 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.005363 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.005644 | | 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.002852 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.004815 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.008495 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003001 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004234 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.004815 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.003413 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004220 | | 3 7 5 5 | 2 2 1 2 | 43 47 | (+) 12292 | -0.002970 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004234 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.002789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9649 % Double Excitation Contribution (+/-): 0.2705 % / 0.7646 % ||T1||/||T2|| : 9.7779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.461015 | | 1 5 | 2 2 | 73 | | 0.540632 | | 5 1 | 1 3 | 29 | | 0.690905 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.030314 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.025011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7903 % Double Excitation Contribution (+/-): 0.3284 % / 0.8813 % ||T1||/||T2|| : 9.0368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.822959 | | 5 1 | 1 3 | 29 | | -0.523525 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.022012 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.029883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021998 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6237809606 16.9739433822 2 0.6587367181 17.9251379305 3 1.1014272337 29.9713596350 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.639500692969150 @@ 6 2 -105.604544935444480 @@ 6 3 -105.161854419905595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9640 % Double Excitation Contribution : 3.0360 % ||T1||/||T2|| : 5.6514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.802744 | | 6 1 | 1 3 | 17 | | -0.562361 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047451 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.048084 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.038528 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.048808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.034848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8892 % Double Excitation Contribution : 3.1108 % ||T1||/||T2|| : 5.5809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.570345 | | 6 1 | 1 3 | 17 | | 0.780390 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.038858 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.036259 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.052643 | | 6 1 1 1 | 8 12 2 2 | 16 25 | 5788 | 0.036020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.035275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0368 % Double Excitation Contribution : 3.9632 % ||T1||/||T2|| : 4.9226 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 | 25 | | 0.866559 | | 6 1 | 2 3 | 18 | | 0.429131 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.054132 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | 0.047043 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.070427 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.039953 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.058086 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.049353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039816 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5949493167 16.1893944430 2 0.6431543260 17.5011194713 3 1.0774631972 29.3192650305 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.668332336854235 @@ 6 2 -105.620127327576981 @@ 6 3 -105.185818456406494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2511 % Double Excitation Contribution (+/-): 0.1946 % / 0.5544 % ||T1||/||T2|| : 11.5118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | -0.526513 | | 6 1 | 1 3 | 17 | | 0.819307 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | -0.017355 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.022272 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.017315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1014 % Double Excitation Contribution (+/-): 0.2266 % / 0.6720 % ||T1||/||T2|| : 10.5014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.839270 | | 6 1 | 1 3 | 17 | | 0.503427 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.019424 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.025476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8585 % Double Excitation Contribution (+/-): 0.3147 % / 0.8269 % ||T1||/||T2|| : 9.3060 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 | 25 | | -0.454716 | | 6 1 | 1 3 | 17 | | 0.216328 | | 6 1 | 2 3 | 18 | | 0.844396 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.027162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021369 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6237809608 16.9739433861 2 0.6587367181 17.9251379285 3 1.1014272333 29.9713596257 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.639500692823873 @@ 7 2 -105.604544935518447 @@ 7 3 -105.161854420244936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9640 % Double Excitation Contribution : 3.0360 % ||T1||/||T2|| : 5.6514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.802744 | | 7 1 | 1 3 | 17 | | -0.562361 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047451 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.048084 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.038528 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.048808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.034848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8892 % Double Excitation Contribution : 3.1108 % ||T1||/||T2|| : 5.5809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.570345 | | 7 1 | 1 3 | 17 | | 0.780390 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.038858 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.036259 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.052643 | | 7 1 1 1 | 7 12 3 2 | 23 25 | 7390 | 0.036020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.035275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0368 % Double Excitation Contribution : 3.9632 % ||T1||/||T2|| : 4.9226 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 | 28 | | 0.866559 | | 7 1 | 2 3 | 18 | | 0.429131 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.039953 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.058086 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.049353 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | 0.047043 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.054132 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.070427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039816 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5949493168 16.1893944454 2 0.6431543261 17.5011194732 3 1.0774631972 29.3192650310 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.668332336767605 @@ 7 2 -105.620127327506111 @@ 7 3 -105.185818456387040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2511 % Double Excitation Contribution (+/-): 0.1946 % / 0.5544 % ||T1||/||T2|| : 11.5118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | -0.526513 | | 7 1 | 1 3 | 17 | | 0.819307 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | -0.017355 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.022272 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.017315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1014 % Double Excitation Contribution (+/-): 0.2266 % / 0.6720 % ||T1||/||T2|| : 10.5014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.839270 | | 7 1 | 1 3 | 17 | | 0.503427 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.019424 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.025476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8585 % Double Excitation Contribution (+/-): 0.3147 % / 0.8269 % ||T1||/||T2|| : 9.3060 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 | 28 | | -0.454716 | | 7 1 | 1 3 | 17 | | 0.216328 | | 7 1 | 2 3 | 18 | | 0.844396 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.027162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021369 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0161408417 27.6505988541 2 1.0166760542 27.6651627286 3 1.1921303561 32.4395171489 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.247140811916012 @@ 8 2 -105.246605599358787 @@ 8 3 -105.071151297460133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1907 % Double Excitation Contribution : 2.8093 % ||T1||/||T2|| : 5.8818 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 | 18 | | 0.676692 | | 7 2 | 1 1 | 10 | | -0.676691 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.035162 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.037670 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.035162 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.037671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197171 Printed all double excitations greater than 0.033522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9467 % Double Excitation Contribution : 3.0533 % ||T1||/||T2|| : 5.6348 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 | 18 | | 0.678733 | | 7 2 | 1 1 | 10 | | 0.678733 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.035662 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.038034 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.035662 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.038034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6826 % Double Excitation Contribution : 2.3174 % ||T1||/||T2|| : 6.4925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.986506 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.037213 | | 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.037213 | | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.039731 | | 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.032606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197669 Printed all double excitations greater than 0.030446 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9924240505 27.0052321375 2 1.0167746400 27.6678453830 3 1.1733715762 31.9290647797 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.270857603078198 @@ 8 2 -105.246507013620359 @@ 8 3 -105.089910077433643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1269 % Double Excitation Contribution (+/-): 0.2677 % / 0.6054 % ||T1||/||T2|| : 10.6554 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 | 18 | | 0.668718 | | 7 2 | 1 1 | 10 | | 0.668718 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003960 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004610 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004610 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011932 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.008096 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003960 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008531 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005558 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006813 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005463 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004340 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004122 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005545 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004099 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007948 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004099 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | -0.004292 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.004352 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004097 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012747 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004856 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006740 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.003856 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.004425 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005377 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006813 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005463 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008531 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005558 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004340 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004122 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005545 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007948 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004292 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.004352 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004097 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006740 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.003856 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | -0.004425 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005377 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012747 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004856 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004153 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004689 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.006546 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005882 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.015376 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005540 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007883 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.014323 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016673 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.010093 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.012503 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006820 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008272 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007739 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.008442 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (+) 9027 | 0.003856 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004759 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.003811 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.017550 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.015494 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008941 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007093 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005762 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005537 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006636 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007704 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005966 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004398 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.014323 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016673 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.010093 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.012503 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006820 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008272 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007739 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.008442 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (+) 9675 | 0.003856 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004759 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011932 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.015376 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005540 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.008096 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007883 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005762 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005537 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004153 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004689 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.006546 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005882 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.017550 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006636 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007704 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.003811 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.015494 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008941 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007093 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005966 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.003738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9438 % Double Excitation Contribution (+/-): 0.3144 % / 0.7418 % ||T1||/||T2|| : 9.6790 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 | 18 | | -0.682700 | | 7 2 | 1 1 | 10 | | 0.682700 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004190 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | 0.004384 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | 0.004799 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004384 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | -0.004799 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.012513 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.008882 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004190 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | 0.007158 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | -0.005658 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.007158 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.005658 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.013323 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | -0.006548 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006873 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | -0.011467 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.010545 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | 0.006574 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.009161 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.006574 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.004755 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004439 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004582 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | 0.004288 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.013282 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004647 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.005055 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006848 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.004675 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | -0.004647 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007158 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005658 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.007158 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005658 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.013323 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006548 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.006873 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.010545 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009161 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | 0.004755 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004439 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.004582 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004288 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004647 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.006848 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | 0.004675 | | 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | 0.004647 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.013282 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.005055 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004384 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004799 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.006845 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.006134 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016797 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006480 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.008284 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.015112 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.017739 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.010558 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013149 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007044 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008576 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008092 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.008855 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004922 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004263 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.018389 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.016420 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.009528 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007290 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.006056 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005787 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006888 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.008029 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006323 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004781 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.015112 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.017739 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.010558 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.013149 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.007044 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.008576 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.008092 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.008855 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004922 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.012513 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.016797 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | -0.006480 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | 0.008882 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | -0.008284 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.006056 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | -0.005787 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004384 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004799 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.006845 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.006134 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018389 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | -0.006888 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | -0.008029 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004263 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.016420 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.009528 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007290 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.006323 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.004111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3694 % Double Excitation Contribution (+/-): 0.1409 % / 0.4898 % ||T1||/||T2|| : 12.5527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.984380 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.018136 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.018136 | | 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.016719 | | 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.015943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015883 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -106.2632816535845848 Iter. 1: Coupled cluster CCSD energy : -106.2717340257126750 Iter. 2: Coupled cluster CCSD energy : -106.2752655246380016 Iter. 3: Coupled cluster CCSD energy : -106.2752238858190736 Iter. 4: Coupled cluster CCSD energy : -106.2752121637135048 Iter. 5: Coupled cluster CCSD energy : -106.2752178778693093 Iter. 6: Coupled cluster CCSD energy : -106.2752179067034746 Iter. 7: Coupled cluster CCSD energy : -106.2752178905058855 Iter. 8: Coupled cluster CCSD energy : -106.2752179081511628 Iter. 9: Coupled cluster CCSD energy : -106.2752179037591276 CCSD energy converged to within 0.10D-07 is -106.275217903759 Final 2-norm of the CC vector function: 2.83456282D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.9216706147 Total RSTAR energy: -106.2632816536 Total CCSD energy: -106.2752179038 +--------------------------------------------+ ! 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: 13845 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 0.6927982661 18.8519997992 2 0.7129893583 19.4014273655 3 0.8037940425 21.8723485149 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.582419637646481 @@ 1 2 -105.562228545490470 @@ 1 3 -105.471423861305468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2823 % Double Excitation Contribution : 3.7177 % ||T1||/||T2|| : 5.0890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.376604 | | 1 1 | 2 3 | 28 | | 0.230950 | | 5 5 | 1 2 | 68 | | 0.871331 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.044610 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.041188 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.061482 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.040548 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.040548 | | 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.040569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0053 % Double Excitation Contribution : 3.9947 % ||T1||/||T2|| : 4.9024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.886268 | | 5 5 | 1 2 | 68 | | 0.382864 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.065511 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.081108 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044322 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.045033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195965 Printed all double excitations greater than 0.039974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3999 % Double Excitation Contribution : 4.6001 % ||T1||/||T2|| : 4.5539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.936178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.093550 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.058727 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.051590 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.044493 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.044493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.195346 Printed all double excitations greater than 0.042896 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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 0.6013450030 16.3634299198 2 0.6876673451 18.7123803360 3 0.7848908702 21.3579670307 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.673872900744271 @@ 1 2 -105.587550558665470 @@ 1 3 -105.490327033604586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3968 % Double Excitation Contribution (+/-): 0.1891 % / 0.4141 % ||T1||/||T2|| : 12.8365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.660630 | | 5 5 | 1 2 | 68 | | 0.706426 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.020306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6495 % Double Excitation Contribution (+/-): 0.3223 % / 1.0282 % ||T1||/||T2|| : 8.5467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.720969 | | 1 1 | 2 3 | 28 | | -0.314124 | | 5 5 | 1 2 | 68 | | -0.600268 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.039699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6354 % Double Excitation Contribution (+/-): 0.2995 % / 1.0651 % ||T1||/||T2|| : 8.5018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.920032 | | 5 5 | 1 2 | 68 | | -0.331973 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.030407 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.040688 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.025913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023363 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.6469301087 17.6038637460 2 0.6713210271 18.2675743979 3 1.0561770010 28.7400381677 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.628287795016462 @@ 2 2 -105.603896876611785 @@ 2 3 -105.219040902766608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2236 % Double Excitation Contribution : 3.7764 % ||T1||/||T2|| : 5.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.962220 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064290 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.051542 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.049067 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.046846 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.044883 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.042120 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7876 % Double Excitation Contribution : 4.2124 % ||T1||/||T2|| : 4.7686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.959543 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.054711 | | 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.042509 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.094220 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043785 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7120 % Double Excitation Contribution : 4.2880 % ||T1||/||T2|| : 4.7245 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 | 22 | | 0.960031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.055408 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.061737 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.057085 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | 0.043663 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044571 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.042168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041415 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.5668060333 15.4235767451 2 0.6597492146 17.9526893603 3 1.0332473041 28.1160893746 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.708411870442944 @@ 2 2 -105.615468689174321 @@ 2 3 -105.241970599701119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2477 % Double Excitation Contribution (+/-): 0.1350 % / 0.6172 % ||T1||/||T2|| : 11.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.244843 | | 6 5 | 1 2 | 46 | | 0.936174 | | 6 5 | 2 2 | 47 | | -0.226787 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022570 | | 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.018730 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.017960 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019858 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7371 % Double Excitation Contribution (+/-): 0.2795 % / 0.9834 % ||T1||/||T2|| : 8.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.957461 | | 6 5 | 1 2 | 46 | | 0.226968 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.028802 | | 4 1 3 1 | 3 10 1 2 | 37 23 | (-) 1203 | 0.023513 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030263 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.024888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7541 % Double Excitation Contribution (+/-): 0.2981 % / 0.9479 % ||T1||/||T2|| : 8.9029 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 | 22 | | 0.771218 | | 6 5 | 2 2 | 47 | | -0.588416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.023511 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.042335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022324 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.6469301088 17.6038637483 2 0.6713210273 18.2675744032 3 1.0561770011 28.7400381701 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.628287794931040 @@ 3 2 -105.603896876419000 @@ 3 3 -105.219040902678728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2236 % Double Excitation Contribution : 3.7764 % ||T1||/||T2|| : 5.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.962220 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064290 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.051542 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.049067 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.042120 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.046846 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.044883 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7876 % Double Excitation Contribution : 4.2124 % ||T1||/||T2|| : 4.7686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.959543 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.054711 | | 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.042509 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.094220 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043804 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7120 % Double Excitation Contribution : 4.2880 % ||T1||/||T2|| : 4.7245 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 | 25 | | 0.960031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.061737 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | 0.043663 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.057085 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.055408 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044571 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.042168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041415 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.5668060333 15.4235767451 2 0.6597492148 17.9526893659 3 1.0332473041 28.1160893767 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.708411870442674 @@ 3 2 -105.615468688969187 @@ 3 3 -105.241970599624537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2477 % Double Excitation Contribution (+/-): 0.1350 % / 0.6172 % ||T1||/||T2|| : 11.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.244843 | | 7 5 | 1 2 | 46 | | 0.936174 | | 7 5 | 2 2 | 47 | | -0.226787 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022570 | | 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.018730 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019858 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.017960 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7371 % Double Excitation Contribution (+/-): 0.2795 % / 0.9834 % ||T1||/||T2|| : 8.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.957461 | | 7 5 | 1 2 | 46 | | 0.226968 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.028802 | | 1 1 3 1 | 13 10 1 2 | 37 23 | (-) 1203 | 0.023513 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030263 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.024888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7541 % Double Excitation Contribution (+/-): 0.2981 % / 0.9479 % ||T1||/||T2|| : 8.9029 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 | 25 | | 0.771218 | | 7 5 | 2 2 | 47 | | -0.588416 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.023511 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.042335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022324 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0428156550 28.3764574476 2 1.0460512655 28.4645028890 3 1.2047236497 32.7821980988 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.232402248788716 @@ 4 2 -105.229166638253758 @@ 4 3 -105.070494254060478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0225 % Double Excitation Contribution : 3.9775 % ||T1||/||T2|| : 4.9134 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 | 17 | | 0.691164 | | 3 2 | 1 1 | 10 | | 0.691164 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.045322 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.041891 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.041400 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045322 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.041891 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.041400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195982 Printed all double excitations greater than 0.039888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9595 % Double Excitation Contribution : 4.0405 % ||T1||/||T2|| : 4.8733 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 | 17 | | -0.691051 | | 3 2 | 1 1 | 10 | | 0.691051 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.044993 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.041516 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.044993 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.041516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195918 Printed all double excitations greater than 0.040202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5604 % Double Excitation Contribution : 6.4396 % ||T1||/||T2|| : 3.8117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.962861 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.076357 | | 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.062328 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.103172 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.054187 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.054187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.193453 Printed all double excitations greater than 0.050753 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0294872360 28.0137727186 2 1.0474982120 28.5038763068 3 1.1960978688 32.5474786595 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.245730667737192 @@ 4 2 -105.227719691728112 @@ 4 3 -105.079120035000940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7801 % Double Excitation Contribution (+/-): 0.2947 % / 0.9252 % ||T1||/||T2|| : 8.9986 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 | 17 | | 0.699004 | | 3 2 | 1 1 | 10 | | 0.699004 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023338 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6775 % Double Excitation Contribution (+/-): 0.3024 % / 1.0201 % ||T1||/||T2|| : 8.6379 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 | 17 | | -0.700794 | | 3 2 | 1 1 | 10 | | 0.700794 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023331 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.023331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7850 % Double Excitation Contribution (+/-): 0.2224 % / 0.9927 % ||T1||/||T2|| : 9.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.986993 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.027438 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.025105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022046 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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 0.6570755671 17.8799357105 2 0.7008947966 19.0723176018 3 0.7759203927 21.1138679232 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.618142336688550 @@ 5 2 -105.574323107131846 @@ 5 3 -105.499297511018398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9079 % Double Excitation Contribution : 4.0921 % ||T1||/||T2|| : 4.8412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.933042 | | 5 1 | 1 3 | 29 | | 0.264092 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.047679 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.059430 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100734 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.041262 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.041262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3288 % Double Excitation Contribution : 4.6712 % ||T1||/||T2|| : 4.5175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.244821 | | 1 5 | 2 2 | 73 | | 0.479655 | | 5 1 | 1 3 | 29 | | 0.810547 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.063558 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.057469 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.089112 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.053497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195273 Printed all double excitations greater than 0.043226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8060 % Double Excitation Contribution : 4.1940 % ||T1||/||T2|| : 4.7795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.852461 | | 5 1 | 1 3 | 29 | | -0.455368 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.041846 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.041846 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.091367 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.045806 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.051601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.040958 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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 0.5939373149 16.1618564716 2 0.6875115114 18.7081398841 3 0.7655643338 20.8320652237 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.681280588885912 @@ 5 2 -105.587706392409117 @@ 5 3 -105.509653569986028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4003 % Double Excitation Contribution (+/-): 0.1223 % / 0.4773 % ||T1||/||T2|| : 12.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.859215 | | 5 1 | 1 3 | 29 | | 0.461175 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003447 | | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004063 | | 5 1 1 1 | 4 2 2 3 | 18 28 | (+) 2286 | -0.003261 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.007910 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004696 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008138 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.008638 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004589 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006406 | | 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003202 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.003990 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.006844 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006050 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008638 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004589 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003495 | | 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004340 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.009065 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.003567 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.009186 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007648 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003464 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003751 | | 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003323 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004839 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006975 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.005865 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.011067 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.008641 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.014656 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004332 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005505 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004839 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006975 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.008641 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.014656 | | 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003323 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004332 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005505 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.005865 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.011067 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003751 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.010553 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004316 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.010819 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.014018 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009621 | | 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004257 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.003575 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006075 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004323 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009152 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006414 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006765 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.003863 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004195 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.009475 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003658 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007463 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.010553 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004316 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.007001 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.007915 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004193 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003335 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007470 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008144 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.008592 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.003913 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004514 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005223 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.009657 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.007601 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007706 | | 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003567 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.008779 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003515 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004374 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005330 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004486 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004052 | | 5 6 2 5 | 4 6 1 2 | 28 51 | (-) 9582 | 0.003109 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005330 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004193 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003335 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007470 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008144 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.008592 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.003913 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004514 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005223 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.009657 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.007601 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007706 | | 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003567 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005330 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.008779 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003515 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004374 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005330 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004486 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004052 | | 5 7 3 5 | 4 6 1 2 | 31 51 | (-) 12500 | 0.003109 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004374 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.003098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8347 % Double Excitation Contribution (+/-): 0.2228 % / 0.9425 % ||T1||/||T2|| : 9.2096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.457182 | | 1 5 | 2 2 | 73 | | 0.562779 | | 5 1 | 1 3 | 29 | | 0.674633 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.031483 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.027019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6725 % Double Excitation Contribution (+/-): 0.2756 % / 1.0519 % ||T1||/||T2|| : 8.6216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.804764 | | 5 1 | 1 3 | 29 | | -0.544691 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.036263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023043 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.6207485066 16.8914261113 2 0.6586699462 17.9233209737 3 1.1001815431 29.9374626704 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.654469397143373 @@ 6 2 -105.616547957554090 @@ 6 3 -105.175036360645947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9731 % Double Excitation Contribution : 4.0269 % ||T1||/||T2|| : 4.8819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.806955 | | 6 1 | 1 3 | 17 | | -0.547569 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.062617 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.052979 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.059701 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.044384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195932 Printed all double excitations greater than 0.040134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2736 % Double Excitation Contribution : 3.7264 % ||T1||/||T2|| : 5.0829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.557508 | | 6 1 | 1 3 | 17 | | 0.784608 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.045477 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.041369 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.062003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9090 % Double Excitation Contribution : 5.0910 % ||T1||/||T2|| : 4.3177 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 | 25 | | 0.806989 | | 6 1 | 2 3 | 18 | | 0.516331 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053972 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.060724 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.070904 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.060530 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.054218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045126 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.5933741243 16.1465312762 2 0.6416167252 17.4592792246 3 1.0748727658 29.2487758073 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.681843779471819 @@ 6 2 -105.633601178571581 @@ 6 3 -105.200345137948133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1162 % Double Excitation Contribution (+/-): 0.1669 % / 0.7169 % ||T1||/||T2|| : 10.5901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | -0.544471 | | 6 1 | 1 3 | 17 | | 0.806835 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.026246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9155 % Double Excitation Contribution (+/-): 0.1980 % / 0.8865 % ||T1||/||T2|| : 9.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.827185 | | 6 1 | 1 3 | 17 | | 0.518234 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023641 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.033947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5269 % Double Excitation Contribution (+/-): 0.2648 % / 1.2083 % ||T1||/||T2|| : 8.1782 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 | 25 | | -0.378871 | | 6 1 | 1 3 | 17 | | 0.229064 | | 6 1 | 2 3 | 18 | | 0.875432 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.048608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024274 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.6207485067 16.8914261134 2 0.6586699463 17.9233209758 3 1.1001815432 29.9374626732 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.654469397065611 @@ 7 2 -105.616547957476641 @@ 7 3 -105.175036360543075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9731 % Double Excitation Contribution : 4.0269 % ||T1||/||T2|| : 4.8819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.806955 | | 7 1 | 1 3 | 17 | | -0.547569 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.062617 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.052979 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.059701 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.044384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195932 Printed all double excitations greater than 0.040134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2736 % Double Excitation Contribution : 3.7264 % ||T1||/||T2|| : 5.0829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.557508 | | 7 1 | 1 3 | 17 | | 0.784608 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.045477 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.041369 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.062003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9090 % Double Excitation Contribution : 5.0910 % ||T1||/||T2|| : 4.3177 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 | 28 | | 0.806989 | | 7 1 | 2 3 | 18 | | 0.516331 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053972 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.060724 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.060530 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.054218 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.070904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045126 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.5933741243 16.1465312759 2 0.6416167253 17.4592792282 3 1.0748727659 29.2487758089 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.681843779483216 @@ 7 2 -105.633601178441097 @@ 7 3 -105.200345137891105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1162 % Double Excitation Contribution (+/-): 0.1669 % / 0.7169 % ||T1||/||T2|| : 10.5901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | -0.544471 | | 7 1 | 1 3 | 17 | | 0.806835 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.026246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9155 % Double Excitation Contribution (+/-): 0.1980 % / 0.8865 % ||T1||/||T2|| : 9.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.827185 | | 7 1 | 1 3 | 17 | | 0.518234 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023641 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.033947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5269 % Double Excitation Contribution (+/-): 0.2648 % / 1.2083 % ||T1||/||T2|| : 8.1782 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 | 28 | | -0.378871 | | 7 1 | 1 3 | 17 | | 0.229064 | | 7 1 | 2 3 | 18 | | 0.875432 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.048608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024274 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0130221549 27.5657350710 2 1.0149736959 27.6188392032 3 1.1847043694 32.2374457719 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.262195748828375 @@ 8 2 -105.260244207818815 @@ 8 3 -105.090513534324643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8760 % Double Excitation Contribution : 4.1240 % ||T1||/||T2|| : 4.8216 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 | 18 | | 0.673109 | | 7 2 | 1 1 | 10 | | 0.673109 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.049934 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.049934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7613 % Double Excitation Contribution : 3.2387 % ||T1||/||T2|| : 5.4659 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 | 18 | | 0.673705 | | 7 2 | 1 1 | 10 | | -0.673705 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009050 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.011443 | | 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | -0.007952 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.009767 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.007757 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.008181 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.008839 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.007757 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.010293 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.011443 | | 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | 0.007952 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.009767 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.008181 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.008839 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.007757 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.007757 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.010293 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009050 | | 6 3 1 1 | 1 2 1 2 | 1 9 | 2877 | 0.007986 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.008394 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.019142 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | -0.012918 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019142 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.012918 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.007703 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007703 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | -0.014546 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | 0.016692 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.011844 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.021436 | | 5 3 2 1 | 8 2 1 2 | 32 9 | 2908 | -0.007685 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007723 | | 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.009132 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008823 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.011606 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.007649 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007267 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011606 | | 2 4 5 2 | 5 3 2 1 | 53 24 | 3754 | -0.009378 | | 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | 0.010612 | | 2 1 5 3 | 1 2 2 1 | 49 26 | 3860 | 0.014354 | | 2 1 5 3 | 2 2 2 1 | 50 26 | 3861 | -0.009443 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.011896 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.014354 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.009443 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 5792 | -0.007986 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.008394 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019142 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.012918 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.019142 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | 0.012918 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007703 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.007703 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.011606 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | 0.014546 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | -0.016692 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.011844 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.021436 | | 5 2 3 1 | 5 2 1 2 | 32 9 | 5823 | 0.007685 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007723 | | 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.009132 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008823 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.007649 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007267 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011606 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.014354 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.009443 | | 3 1 5 2 | 6 6 1 1 | 47 27 | 6828 | 0.009378 | | 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | -0.010612 | | 3 1 5 2 | 2 8 1 1 | 43 29 | 6934 | 0.014354 | | 3 1 5 2 | 3 8 1 1 | 44 29 | 6935 | -0.009443 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.011896 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011443 | | 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | 0.010164 | | 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | -0.007952 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.027436 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.010910 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | 0.014453 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.007757 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.034578 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.025705 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.009767 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.017040 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.018136 | | 7 1 2 1 | 8 12 1 2 | 17 25 | 9027 | -0.009615 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.034498 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.034634 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.019179 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010293 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.017175 | | 4 1 5 1 | 2 11 2 2 | 30 24 | 9009 | -0.008638 | | 4 1 5 1 | 3 11 2 2 | 31 24 | 9010 | 0.008491 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.015714 | | 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | 0.014692 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.007757 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.007825 | | 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.012975 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007657 | | 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | -0.007952 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.034578 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.025705 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.009767 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.017040 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.018136 | | 7 2 2 2 | 5 7 1 1 | 14 46 | 9675 | 0.009615 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.027436 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.010910 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | -0.014453 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.007757 | | 4 2 5 2 | 2 6 1 1 | 27 45 | 9657 | 0.008638 | | 4 2 5 2 | 3 6 1 1 | 28 45 | 9658 | -0.008491 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011443 | | 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | -0.010164 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.034498 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.015714 | | 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | -0.014692 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.007757 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.007825 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.034634 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.019179 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010293 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.017175 | | 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.012975 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.007199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6168 % Double Excitation Contribution : 4.3832 % ||T1||/||T2|| : 4.6706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.975560 | +-----------------------------------------------------------------------------+ | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.048596 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.062257 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.062257 | | 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.046916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041872 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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 0.9913172492 26.9751145428 2 1.0124621008 27.5504952229 3 1.1653137128 31.7097991636 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.283900654526008 @@ 8 2 -105.262755802958893 @@ 8 3 -105.109904190978682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0690 % Double Excitation Contribution (+/-): 0.2241 % / 0.7068 % ||T1||/||T2|| : 10.3157 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 | 18 | | 0.666876 | | 6 3 | 2 1 | 19 | | -0.200834 | | 7 2 | 1 1 | 10 | | 0.666876 | | 7 2 | 2 1 | 11 | | -0.200834 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004174 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004232 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004232 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.009345 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006768 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004174 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.004180 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009399 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006445 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006690 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006236 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003984 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007693 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006378 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006334 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004144 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.010758 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004144 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.004420 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004471 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005044 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.011988 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004092 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006912 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.004612 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005438 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.006630 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004254 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.004180 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006690 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006236 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009399 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006445 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003984 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005044 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007693 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006378 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006334 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.010758 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.004420 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004471 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006912 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004612 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.006630 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004254 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.011988 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004092 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005438 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.005854 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005365 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005052 | | 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003917 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.013556 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005451 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007124 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003914 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.012866 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016804 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008981 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.012607 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.004867 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006126 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008377 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007244 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.008861 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004751 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.016261 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.016926 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.009387 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005260 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008505 | | 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004227 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004239 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004196 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006873 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007115 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006295 | | 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003917 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.012866 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016804 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008981 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.012607 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.004867 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006126 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008377 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007244 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.008861 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004751 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.009345 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.013556 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005451 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006768 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007124 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003914 | | 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004227 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004239 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004196 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.005854 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005365 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005052 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.016261 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006873 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007115 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.016926 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.009387 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005260 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008505 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.003859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6801 % Double Excitation Contribution (+/-): 0.2680 % / 1.0519 % ||T1||/||T2|| : 8.6466 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 | 18 | | -0.679676 | | 7 2 | 1 1 | 10 | | 0.679676 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.026510 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.026510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5958 % Double Excitation Contribution (+/-): 0.1292 % / 1.2750 % ||T1||/||T2|| : 8.3793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.981244 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037332 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.037332 | | 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.024071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023700 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -106.2752179037591276 Iter. 1: Coupled cluster CC3 energy : -106.2827881680406534 Iter. 2: Coupled cluster CC3 energy : -106.2829529224734557 Iter. 3: Coupled cluster CC3 energy : -106.2830708156847663 Iter. 4: Coupled cluster CC3 energy : -106.2830818997203579 Iter. 5: Coupled cluster CC3 energy : -106.2830790699224224 Iter. 6: Coupled cluster CC3 energy : -106.2830792969691487 Iter. 7: Coupled cluster CC3 energy : -106.2830793716101851 Iter. 8: Coupled cluster CC3 energy : -106.2830793586580853 Iter. 9: Coupled cluster CC3 energy : -106.2830793591996752 CC3 energy converged to within 0.10D-07 is -106.283079359200 Final 2-norm of the CC vector function: 7.15467616D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.9216706147 Total RSTAR energy: -106.2752179038 Total CC3 energy: -106.2830793592 +--------------------------------------------+ ! 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: 13845 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= 0.803794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6920829516 18.8325351023 2 0.7110053102 19.3474386701 3 0.8018969913 21.8207271259 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.590996407558123 @@ 1 2 -105.572074049037866 @@ 1 3 -105.481182367941457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4442 % Double Excitation Contribution : 4.5558 % ||T1||/||T2|| : 4.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.388997 | | 1 1 | 2 3 | 28 | | 0.229817 | | 5 5 | 1 2 | 68 | | 0.861499 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.048390 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045867 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.069319 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.044676 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.044676 | | 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.044451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0781 % Double Excitation Contribution : 4.9219 % ||T1||/||T2|| : 4.3951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.870994 | | 5 5 | 1 2 | 68 | | 0.407255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.076675 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.094923 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.047464 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195016 Printed all double excitations greater than 0.044371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2034 % Double Excitation Contribution : 5.7966 % ||T1||/||T2|| : 4.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.931353 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.109668 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.069111 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.057508 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.048615 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.048615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.194117 Printed all double excitations greater than 0.048152 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= 0.801897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692081 18.832477 2 0.711003 19.347367 3 0.801896 21.820692 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.481183667134317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4442 % Double Excitation Contribution : 4.5558 % ||T1||/||T2|| : 4.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.389014 | | 1 1 | 2 3 | 28 | | 0.229819 | | 5 5 | 1 2 | 68 | | 0.861491 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.048388 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045867 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.069318 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.044676 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.044676 | | 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.044452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0781 % Double Excitation Contribution : 4.9219 % ||T1||/||T2|| : 4.3951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.870995 | | 5 5 | 1 2 | 68 | | 0.407253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.076675 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.094923 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.047464 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195016 Printed all double excitations greater than 0.044371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2034 % Double Excitation Contribution : 5.7966 % ||T1||/||T2|| : 4.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.931353 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.109668 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.069111 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.057508 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.048615 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.048615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.194117 Printed all double excitations greater than 0.048152 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= 0.711003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692072 18.832243 2 0.710988 19.346963 Converged root to diff. 0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.572091533884958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4685 % Double Excitation Contribution : 4.5315 % ||T1||/||T2|| : 4.5899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.388100 | | 1 1 | 2 3 | 28 | | 0.229799 | | 5 5 | 1 2 | 68 | | 0.862042 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.048322 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045713 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.069084 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.044597 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.044597 | | 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.044349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195416 Printed all double excitations greater than 0.042575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1058 % Double Excitation Contribution : 4.8942 % ||T1||/||T2|| : 4.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.871973 | | 5 5 | 1 2 | 68 | | 0.405482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.076345 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.094386 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.047355 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044246 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692073 18.832260 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.591006504047698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4729 % Double Excitation Contribution : 4.5271 % ||T1||/||T2|| : 4.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.388121 | | 1 1 | 2 3 | 28 | | 0.229822 | | 5 5 | 1 2 | 68 | | 0.862053 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.048291 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045686 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.069033 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.044578 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.044578 | | 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.044333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195420 Printed all double excitations greater than 0.042554 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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= 0.784891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6021203636 16.3845285556 2 0.6868195333 18.6893102045 3 0.7837345047 21.3265007249 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.680958995561483 @@ 1 2 -105.596259825865346 @@ 1 3 -105.499344854541363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2782 % Double Excitation Contribution (+/-): 0.2420 % / 0.4799 % ||T1||/||T2|| : 11.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.664132 | | 5 5 | 1 2 | 68 | | 0.702670 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.024412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2709 % Double Excitation Contribution (+/-): 0.4160 % / 1.3131 % ||T1||/||T2|| : 7.5388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.712086 | | 1 1 | 2 3 | 28 | | -0.309938 | | 5 5 | 1 2 | 68 | | -0.609928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026434 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.047583 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2681 % Double Excitation Contribution (+/-): 0.3802 % / 1.3517 % ||T1||/||T2|| : 7.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.920031 | | 5 5 | 1 2 | 68 | | -0.328024 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.036637 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.047630 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.028701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198261 Printed all double excitations greater than 0.026320 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= 0.783735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602119 16.384490 2 0.686817 18.689237 3 0.783732 21.326429 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.499347478056535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2782 % Double Excitation Contribution (+/-): 0.2420 % / 0.4799 % ||T1||/||T2|| : 11.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.664134 | | 5 5 | 1 2 | 68 | | 0.702668 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.024412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2709 % Double Excitation Contribution (+/-): 0.4160 % / 1.3131 % ||T1||/||T2|| : 7.5388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.712085 | | 1 1 | 2 3 | 28 | | -0.309939 | | 5 5 | 1 2 | 68 | | -0.609929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026434 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.047583 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2681 % Double Excitation Contribution (+/-): 0.3802 % / 1.3517 % ||T1||/||T2|| : 7.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.920031 | | 5 5 | 1 2 | 68 | | -0.328023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.036637 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.047630 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.028701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198261 Printed all double excitations greater than 0.026320 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= 0.686817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602072 16.383206 2 0.686819 18.689299 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.596260239604646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2815 % Double Excitation Contribution (+/-): 0.2403 % / 0.4782 % ||T1||/||T2|| : 11.7552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.664052 | | 5 5 | 1 2 | 68 | | 0.702771 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.024275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2827 % Double Excitation Contribution (+/-): 0.4132 % / 1.3041 % ||T1||/||T2|| : 7.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.712324 | | 1 1 | 2 3 | 28 | | -0.310019 | | 5 5 | 1 2 | 68 | | -0.609704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026294 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.047301 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198275 Printed all double excitations greater than 0.026209 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.602072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602034 16.382187 Converged root to diff. 0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.681045043886741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2843 % Double Excitation Contribution (+/-): 0.2388 % / 0.4769 % ||T1||/||T2|| : 11.7781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.664068 | | 5 5 | 1 2 | 68 | | 0.702779 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.024153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016920 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.056177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6471277228 17.6092410989 2 0.6703425530 18.2409487608 3 1.0537740971 28.6746518264 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.635951636366940 @@ 2 2 -105.612736806241756 @@ 2 3 -105.229305262108696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4279 % Double Excitation Contribution : 4.5721 % ||T1||/||T2|| : 4.5685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.956316 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.075859 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.058941 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.053040 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.054043 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048987 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.046248 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195374 Printed all double excitations greater than 0.042765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6150 % Double Excitation Contribution : 5.3850 % ||T1||/||T2|| : 4.1917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.954860 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.065562 | | 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.047418 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.113406 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.047895 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194540 Printed all double excitations greater than 0.046411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4296 % Double Excitation Contribution : 5.5704 % ||T1||/||T2|| : 4.1173 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 | 22 | | 0.953800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.066707 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.073409 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.065512 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | 0.051542 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054658 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047204 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.053774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647126 17.609193 2 0.670341 18.240899 3 1.053772 28.674607 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.229306899102895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4279 % Double Excitation Contribution : 4.5721 % ||T1||/||T2|| : 4.5685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.956315 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.075859 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.058941 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.053040 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.054043 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048987 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.046248 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195374 Printed all double excitations greater than 0.042765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6150 % Double Excitation Contribution : 5.3850 % ||T1||/||T2|| : 4.1917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.954854 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.065561 | | 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.047417 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.113406 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.047895 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194540 Printed all double excitations greater than 0.046411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4296 % Double Excitation Contribution : 5.5704 % ||T1||/||T2|| : 4.1173 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 | 22 | | 0.953800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.066707 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.073409 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.065512 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | 0.051542 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054658 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047204 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= 0.670341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646992 17.605542 2 0.670339 18.240853 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.612740339323821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5167 % Double Excitation Contribution : 4.4833 % ||T1||/||T2|| : 4.6157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.956671 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074393 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.057943 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.052617 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.053260 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048639 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.045893 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7629 % Double Excitation Contribution : 5.2371 % ||T1||/||T2|| : 4.2538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.954706 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.063959 | | 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.046800 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.110797 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.047555 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.047799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045769 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.646992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646987 17.605407 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.636092522032826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5210 % Double Excitation Contribution : 4.4790 % ||T1||/||T2|| : 4.6181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.956694 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074328 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.057899 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.052593 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.053224 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048622 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.045875 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042327 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.033247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5679635266 15.4550737407 2 0.6593056152 17.9406184073 3 1.0314360656 28.0668030690 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.715115832558354 @@ 2 2 -105.623773743986874 @@ 2 3 -105.251643293603195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1044 % Double Excitation Contribution (+/-): 0.1616 % / 0.7339 % ||T1||/||T2|| : 10.5196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.241296 | | 6 5 | 1 2 | 46 | | 0.935868 | | 6 5 | 2 2 | 47 | | -0.228679 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.026294 | | 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.021258 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019524 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021751 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.023289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3875 % Double Excitation Contribution (+/-): 0.3617 % / 1.2509 % ||T1||/||T2|| : 7.8112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.956701 | | 6 5 | 1 2 | 46 | | 0.222849 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.034329 | | 4 1 3 1 | 3 10 1 2 | 37 23 | (-) 1203 | 0.026217 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.036366 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.027491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2881 % Double Excitation Contribution (+/-): 0.4195 % / 1.2924 % ||T1||/||T2|| : 7.5773 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 | 22 | | 0.765129 | | 6 5 | 2 2 | 47 | | -0.593121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.027865 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.057232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026168 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.031436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567961 15.455006 2 0.659301 17.940498 3 1.031433 28.066716 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.251646499133102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1044 % Double Excitation Contribution (+/-): 0.1616 % / 0.7339 % ||T1||/||T2|| : 10.5196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.241299 | | 6 5 | 1 2 | 46 | | 0.935868 | | 6 5 | 2 2 | 47 | | -0.228678 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.026294 | | 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.021258 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019524 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021751 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.023289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3875 % Double Excitation Contribution (+/-): 0.3617 % / 1.2509 % ||T1||/||T2|| : 7.8112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.956700 | | 6 5 | 1 2 | 46 | | 0.222855 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.034329 | | 4 1 3 1 | 3 10 1 2 | 37 23 | (-) 1203 | 0.026217 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.036366 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.027491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2881 % Double Excitation Contribution (+/-): 0.4195 % / 1.2924 % ||T1||/||T2|| : 7.5773 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 | 22 | | 0.765129 | | 6 5 | 2 2 | 47 | | -0.593123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.027865 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.057232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026168 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= 0.659301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567814 15.451000 2 0.659263 17.939458 Converged root to diff. 0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.623816389764073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1196 % Double Excitation Contribution (+/-): 0.1588 % / 0.7216 % ||T1||/||T2|| : 10.6107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.241915 | | 6 5 | 1 2 | 46 | | 0.935887 | | 6 5 | 2 2 | 47 | | -0.228278 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.025811 | | 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.020933 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019403 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021609 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.022969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4281 % Double Excitation Contribution (+/-): 0.3521 % / 1.2198 % ||T1||/||T2|| : 7.9132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.956626 | | 6 5 | 1 2 | 46 | | 0.223995 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.033590 | | 4 1 3 1 | 3 10 1 2 | 37 23 | (-) 1203 | 0.025934 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.035570 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.027190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025075 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567786 15.450233 Converged root to diff. 0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.715293728094409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1225 % Double Excitation Contribution (+/-): 0.1582 % / 0.7193 % ||T1||/||T2|| : 10.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.241921 | | 6 5 | 1 2 | 46 | | 0.935919 | | 6 5 | 2 2 | 47 | | -0.228207 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.025730 | | 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.020878 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019378 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021582 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.022912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018735 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.056177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6471277228 17.6092410987 2 0.6703425529 18.2409487597 3 1.0537740971 28.6746518257 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.635951636373662 @@ 3 2 -105.612736806284630 @@ 3 3 -105.229305262136762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4279 % Double Excitation Contribution : 4.5721 % ||T1||/||T2|| : 4.5685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.956316 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.075859 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.058941 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.053040 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.046248 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.054043 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048987 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195374 Printed all double excitations greater than 0.042765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6150 % Double Excitation Contribution : 5.3850 % ||T1||/||T2|| : 4.1917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.954860 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.065562 | | 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.047418 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.113406 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048168 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.047895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194540 Printed all double excitations greater than 0.046411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4296 % Double Excitation Contribution : 5.5704 % ||T1||/||T2|| : 4.1173 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 | 25 | | 0.953800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.073409 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | 0.051542 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.065512 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.066707 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054658 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047204 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.053774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647126 17.609193 2 0.670341 18.240899 3 1.053772 28.674607 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.229306899131032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4279 % Double Excitation Contribution : 4.5721 % ||T1||/||T2|| : 4.5685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.956315 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.075859 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.058941 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.053040 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.046248 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.054043 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048987 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195374 Printed all double excitations greater than 0.042765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6150 % Double Excitation Contribution : 5.3850 % ||T1||/||T2|| : 4.1917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.954854 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.065561 | | 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.047417 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.113406 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048167 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.047895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194540 Printed all double excitations greater than 0.046411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4296 % Double Excitation Contribution : 5.5704 % ||T1||/||T2|| : 4.1173 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 | 25 | | 0.953800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.073409 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | 0.051542 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.065512 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.066707 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054658 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047204 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= 0.670341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646992 17.605542 2 0.670339 18.240853 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.612740339338984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5167 % Double Excitation Contribution : 4.4833 % ||T1||/||T2|| : 4.6157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.956671 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074393 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.057943 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.052617 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.045893 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.053260 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048639 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7629 % Double Excitation Contribution : 5.2371 % ||T1||/||T2|| : 4.2538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.954706 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.063959 | | 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.046800 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.110797 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.047799 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.047555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045769 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.646992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646987 17.605407 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.636092522031646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5210 % Double Excitation Contribution : 4.4790 % ||T1||/||T2|| : 4.6181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.956694 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074328 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.057899 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.052593 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.045875 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.053224 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048622 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042327 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.033247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5679635266 15.4550737406 2 0.6593056152 17.9406184064 3 1.0314360656 28.0668030685 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.715115832560798 @@ 3 2 -105.623773744023268 @@ 3 3 -105.251643293618770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1044 % Double Excitation Contribution (+/-): 0.1616 % / 0.7339 % ||T1||/||T2|| : 10.5196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.241296 | | 7 5 | 1 2 | 46 | | 0.935868 | | 7 5 | 2 2 | 47 | | -0.228679 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.026294 | | 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.021258 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021751 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019524 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.023289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3875 % Double Excitation Contribution (+/-): 0.3617 % / 1.2509 % ||T1||/||T2|| : 7.8112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.956701 | | 7 5 | 1 2 | 46 | | 0.222849 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.034329 | | 1 1 3 1 | 13 10 1 2 | 37 23 | (-) 1203 | 0.026217 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.036366 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.027491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2881 % Double Excitation Contribution (+/-): 0.4195 % / 1.2924 % ||T1||/||T2|| : 7.5773 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 | 25 | | 0.765129 | | 7 5 | 2 2 | 47 | | -0.593121 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.027865 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.057232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026168 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.031436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567961 15.455006 2 0.659301 17.940498 3 1.031433 28.066716 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.251646499148876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1044 % Double Excitation Contribution (+/-): 0.1616 % / 0.7339 % ||T1||/||T2|| : 10.5196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.241299 | | 7 5 | 1 2 | 46 | | 0.935868 | | 7 5 | 2 2 | 47 | | -0.228678 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.026294 | | 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.021258 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021751 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019524 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.023289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3875 % Double Excitation Contribution (+/-): 0.3617 % / 1.2509 % ||T1||/||T2|| : 7.8112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.956700 | | 7 5 | 1 2 | 46 | | 0.222855 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.034329 | | 1 1 3 1 | 13 10 1 2 | 37 23 | (-) 1203 | 0.026217 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.036366 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.027491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2881 % Double Excitation Contribution (+/-): 0.4195 % / 1.2924 % ||T1||/||T2|| : 7.5773 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 | 25 | | 0.765129 | | 7 5 | 2 2 | 47 | | -0.593123 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.027865 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.057232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026168 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= 0.659301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567814 15.451000 2 0.659263 17.939458 Converged root to diff. 0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.623816389775243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1196 % Double Excitation Contribution (+/-): 0.1588 % / 0.7216 % ||T1||/||T2|| : 10.6107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.241915 | | 7 5 | 1 2 | 46 | | 0.935887 | | 7 5 | 2 2 | 47 | | -0.228278 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.025811 | | 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.020933 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021609 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019403 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.022969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4281 % Double Excitation Contribution (+/-): 0.3521 % / 1.2198 % ||T1||/||T2|| : 7.9132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.956626 | | 7 5 | 1 2 | 46 | | 0.223995 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.033590 | | 1 1 3 1 | 13 10 1 2 | 37 23 | (-) 1203 | 0.025934 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.035570 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.027190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025075 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567786 15.450233 Converged root to diff. 0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.715293728096725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1225 % Double Excitation Contribution (+/-): 0.1582 % / 0.7193 % ||T1||/||T2|| : 10.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.241921 | | 7 5 | 1 2 | 46 | | 0.935919 | | 7 5 | 2 2 | 47 | | -0.228207 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.025730 | | 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.020878 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021582 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019378 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.022912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018735 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.204724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0409268823 28.3250613301 2 1.0443162877 28.4172917425 3 1.1913535305 32.4183786473 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.242152476850038 @@ 4 2 -105.238763071455324 @@ 4 3 -105.091725828736401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8353 % Double Excitation Contribution : 5.1647 % ||T1||/||T2|| : 4.2851 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 | 17 | | 0.686888 | | 3 2 | 1 1 | 10 | | 0.686888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.055343 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.047680 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.050323 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.055343 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.047680 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.050323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194767 Printed all double excitations greater than 0.045452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7122 % Double Excitation Contribution : 5.2878 % ||T1||/||T2|| : 4.2322 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 | 17 | | -0.686535 | | 3 2 | 1 1 | 10 | | 0.686535 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054893 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.050338 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.054893 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.050338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.2332 % Double Excitation Contribution : 42.7668 % ||T1||/||T2|| : 1.1568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.753637 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.425145 | | 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.134489 | | 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.134489 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.353199 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.135124 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.135124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.151305 Printed all double excitations greater than 0.130793 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.191354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.040927 28.325067 2 1.044315 28.417256 3 1.191510 32.422646 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.191510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.040927 28.325071 2 1.044315 28.417260 3 1.191509 32.422599 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.091570726826475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8404 % Double Excitation Contribution : 5.1596 % ||T1||/||T2|| : 4.2874 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 | 17 | | 0.686907 | | 3 2 | 1 1 | 10 | | 0.686907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.055298 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.047647 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.050289 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.055298 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.047647 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.050289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194772 Printed all double excitations greater than 0.045429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7183 % Double Excitation Contribution : 5.2817 % ||T1||/||T2|| : 4.2348 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 | 17 | | -0.686556 | | 3 2 | 1 1 | 10 | | 0.686556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054835 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.050293 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.054835 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.050293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194647 Printed all double excitations greater than 0.045964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.7216 % Double Excitation Contribution : 42.2784 % ||T1||/||T2|| : 1.1684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.756852 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.422039 | | 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.133637 | | 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.133637 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.351150 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.134581 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.134581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.151949 Printed all double excitations greater than 0.130044 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.044315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.040933 28.325215 2 1.044316 28.417275 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.238763686143443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9024 % Double Excitation Contribution : 5.0976 % ||T1||/||T2|| : 4.3147 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 | 17 | | 0.687130 | | 3 2 | 1 1 | 10 | | 0.687130 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054733 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.047365 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.049771 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.054733 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.047365 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.049771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194836 Printed all double excitations greater than 0.045156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7834 % Double Excitation Contribution : 5.2166 % ||T1||/||T2|| : 4.2626 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 | 17 | | -0.686793 | | 3 2 | 1 1 | 10 | | 0.686793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054289 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.049790 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.054289 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.049790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194714 Printed all double excitations greater than 0.045680 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.040933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.040930 28.325141 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.242149563735936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9024 % Double Excitation Contribution : 5.0976 % ||T1||/||T2|| : 4.3147 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 | 17 | | 0.687130 | | 3 2 | 1 1 | 10 | | 0.687130 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054733 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.047365 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.049771 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.054733 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.047365 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.049771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194836 Printed all double excitations greater than 0.045156 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.196098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0282589690 27.9803498733 2 1.0457168528 28.4554030569 3 1.1948039750 32.5122700194 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.254820390180157 @@ 4 2 -105.237362506380009 @@ 4 3 -105.088275384197132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3771 % Double Excitation Contribution (+/-): 0.4041 % / 1.2188 % ||T1||/||T2|| : 7.7859 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 | 17 | | 0.697660 | | 3 2 | 1 1 | 10 | | 0.697660 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028436 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.025654 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.028436 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.025654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2292 % Double Excitation Contribution (+/-): 0.4168 % / 1.3540 % ||T1||/||T2|| : 7.4479 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 | 17 | | -0.699186 | | 3 2 | 1 1 | 10 | | 0.699186 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028600 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.028600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1287 % Double Excitation Contribution (+/-): 0.3494 % / 1.5219 % ||T1||/||T2|| : 7.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.984038 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.038124 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.038124 | | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.032026 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.027455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027359 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.194804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028256 27.980257 2 1.045713 28.455309 3 1.194802 32.512229 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.088276876352936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3771 % Double Excitation Contribution (+/-): 0.4041 % / 1.2188 % ||T1||/||T2|| : 7.7859 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 | 17 | | 0.697660 | | 3 2 | 1 1 | 10 | | 0.697660 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028436 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.025654 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.028436 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.025654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2292 % Double Excitation Contribution (+/-): 0.4168 % / 1.3540 % ||T1||/||T2|| : 7.4479 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 | 17 | | -0.699186 | | 3 2 | 1 1 | 10 | | 0.699186 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028600 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.028600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1287 % Double Excitation Contribution (+/-): 0.3494 % / 1.5219 % ||T1||/||T2|| : 7.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.984038 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.038124 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.038124 | | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.032026 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.027455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027359 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.045713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028234 27.979664 2 1.045723 28.455578 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.237356084694753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3992 % Double Excitation Contribution (+/-): 0.3977 % / 1.2031 % ||T1||/||T2|| : 7.8403 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 | 17 | | 0.697736 | | 3 2 | 1 1 | 10 | | 0.697736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028148 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.025398 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.028148 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.025398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2540 % Double Excitation Contribution (+/-): 0.4101 % / 1.3359 % ||T1||/||T2|| : 7.5016 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 | 17 | | -0.699275 | | 3 2 | 1 1 | 10 | | 0.699275 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028298 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.028298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026427 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028230 27.979566 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.254849210809894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4013 % Double Excitation Contribution (+/-): 0.3971 % / 1.2016 % ||T1||/||T2|| : 7.8453 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 | 17 | | 0.697744 | | 3 2 | 1 1 | 10 | | 0.697744 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028122 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.025378 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.028122 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.025378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025288 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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= 0.775920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6560963000 17.8532884984 2 0.6995075782 19.0345694670 3 0.7749623715 21.0877988404 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.626983059184610 @@ 5 2 -105.583571781043787 @@ 5 3 -105.508116987654020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1179 % Double Excitation Contribution : 4.8821 % ||T1||/||T2|| : 4.4140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.928618 | | 5 1 | 1 3 | 29 | | 0.264989 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.052244 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.063615 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113934 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.046992 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.046992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195057 Printed all double excitations greater than 0.044191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2205 % Double Excitation Contribution : 5.7795 % ||T1||/||T2|| : 4.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.253370 | | 1 5 | 2 2 | 73 | | 0.464165 | | 5 1 | 1 3 | 29 | | 0.810056 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.073860 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.064374 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.101538 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194134 Printed all double excitations greater than 0.048081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7910 % Double Excitation Contribution : 5.2090 % ||T1||/||T2|| : 4.2658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.856703 | | 5 1 | 1 3 | 29 | | -0.437448 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.046204 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.046204 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.104255 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.052159 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194721 Printed all double excitations greater than 0.045647 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= 0.774962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656096 17.853286 2 0.699507 19.034557 3 0.774962 21.087787 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -105.508117428321697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1179 % Double Excitation Contribution : 4.8821 % ||T1||/||T2|| : 4.4140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.928618 | | 5 1 | 1 3 | 29 | | 0.264988 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.052244 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.063615 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113934 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.046992 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.046992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195057 Printed all double excitations greater than 0.044191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2205 % Double Excitation Contribution : 5.7795 % ||T1||/||T2|| : 4.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.253367 | | 1 5 | 2 2 | 73 | | 0.464166 | | 5 1 | 1 3 | 29 | | 0.810056 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.073861 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.064374 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.101538 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194134 Printed all double excitations greater than 0.048081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7910 % Double Excitation Contribution : 5.2090 % ||T1||/||T2|| : 4.2658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.856703 | | 5 1 | 1 3 | 29 | | -0.437448 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.046204 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.046204 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.104255 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.052159 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194721 Printed all double excitations greater than 0.045647 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= 0.699507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656107 17.853584 2 0.699515 19.034777 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -105.583564137518806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1362 % Double Excitation Contribution : 4.8638 % ||T1||/||T2|| : 4.4227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.928708 | | 5 1 | 1 3 | 29 | | 0.265040 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.052148 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.063514 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113601 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.046867 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.046867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2475 % Double Excitation Contribution : 5.7525 % ||T1||/||T2|| : 4.0477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.253332 | | 1 5 | 2 2 | 73 | | 0.464271 | | 5 1 | 1 3 | 29 | | 0.810175 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.073583 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.064212 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.101213 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194162 Printed all double excitations greater than 0.047969 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656114 17.853769 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -105.626965392080663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1466 % Double Excitation Contribution : 4.8534 % ||T1||/||T2|| : 4.4277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.928760 | | 5 1 | 1 3 | 29 | | 0.265061 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.052083 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.063459 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113416 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.046794 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.046794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195086 Printed all double excitations greater than 0.044061 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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= 0.765564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5946641738 16.1816353082 2 0.6875130660 18.7081821887 3 0.7646248367 20.8065002084 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.688415185435815 @@ 5 2 -105.595566293185769 @@ 5 3 -105.518454522480326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2884 % Double Excitation Contribution (+/-): 0.1460 % / 0.5656 % ||T1||/||T2|| : 11.8123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.859408 | | 5 1 | 1 3 | 29 | | 0.459976 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003506 | | 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003893 | | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004295 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009732 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005743 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008379 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.009952 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004811 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006998 | | 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003376 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004482 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007062 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006195 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.009952 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004811 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003583 | | 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004902 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010732 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.004154 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010087 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007922 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003506 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003871 | | 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003389 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005108 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007253 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006713 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012598 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009394 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.015887 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004516 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005701 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005108 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007253 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009394 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.015887 | | 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003389 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004516 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005701 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006713 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012598 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003871 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.011661 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004408 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.012972 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.015237 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009949 | | 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004315 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004011 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006074 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004606 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009691 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006744 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006863 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004072 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004298 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.011093 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003935 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007546 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.011661 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004408 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.008354 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008995 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004375 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003632 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.008437 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008873 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.009959 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004086 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005031 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005623 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.011112 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.008310 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008903 | | 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003791 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.009812 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003819 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004752 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005749 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004767 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004153 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005749 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004375 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003632 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.008437 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008873 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.009959 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004086 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005031 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005623 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.011112 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.008310 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008903 | | 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003791 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005749 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.009812 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003819 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004752 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005749 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004767 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004153 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004752 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.003374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5329 % Double Excitation Contribution (+/-): 0.2855 % / 1.1816 % ||T1||/||T2|| : 8.1952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.456656 | | 1 5 | 2 2 | 73 | | 0.552428 | | 5 1 | 1 3 | 29 | | 0.681223 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.037636 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3364 % Double Excitation Contribution (+/-): 0.3403 % / 1.3233 % ||T1||/||T2|| : 7.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.816104 | | 5 1 | 1 3 | 29 | | -0.526774 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.026117 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.025926 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.042426 | | 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.026192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025796 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= 0.764625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594663 16.181609 2 0.687511 18.708129 3 0.764623 20.806449 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -105.518456420467501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2884 % Double Excitation Contribution (+/-): 0.1460 % / 0.5656 % ||T1||/||T2|| : 11.8123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.859407 | | 5 1 | 1 3 | 29 | | 0.459977 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003506 | | 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003893 | | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004295 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009732 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005743 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008379 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.009953 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004811 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006998 | | 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003376 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004482 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007062 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006195 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.009953 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004811 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003583 | | 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004902 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010732 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.004154 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010087 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007922 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003506 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003871 | | 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003389 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005108 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007253 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006713 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012598 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009394 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.015887 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004516 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005701 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005108 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007253 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009394 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.015887 | | 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003389 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004516 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005701 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006713 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012598 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003871 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.011661 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004408 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.012972 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.015237 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009949 | | 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004315 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004011 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006074 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004606 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009691 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006744 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006863 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004072 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004298 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.011093 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003935 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007546 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.011661 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004408 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.008354 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008995 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004375 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003632 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.008437 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008873 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.009959 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004086 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005031 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005623 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.011112 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.008310 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008903 | | 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003791 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.009812 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003819 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004752 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005749 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004767 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004153 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005749 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004375 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003632 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.008437 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008873 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.009959 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004086 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005031 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005623 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.011112 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.008310 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008903 | | 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003791 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005749 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.009812 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003819 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004752 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005749 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004767 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004153 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004752 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.003374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5329 % Double Excitation Contribution (+/-): 0.2855 % / 1.1816 % ||T1||/||T2|| : 8.1952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.456658 | | 1 5 | 2 2 | 73 | | 0.552422 | | 5 1 | 1 3 | 29 | | 0.681226 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.037636 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3364 % Double Excitation Contribution (+/-): 0.3403 % / 1.3233 % ||T1||/||T2|| : 7.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.816107 | | 5 1 | 1 3 | 29 | | -0.526769 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.026117 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.025926 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.042426 | | 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.026192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025796 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= 0.687511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594637 16.180886 2 0.687487 18.707479 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -105.595592132483276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2906 % Double Excitation Contribution (+/-): 0.1455 % / 0.5639 % ||T1||/||T2|| : 11.8305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.859350 | | 5 1 | 1 3 | 29 | | 0.460100 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003497 | | 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003883 | | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004291 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009697 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005720 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008378 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.009926 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004809 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006983 | | 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003371 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004474 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007057 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006192 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.009926 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004809 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003582 | | 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004886 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010699 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.004141 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010071 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007919 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003504 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003874 | | 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003388 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005103 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007248 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006697 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012570 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009381 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.015869 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004513 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005700 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005103 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007248 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009381 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.015869 | | 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003388 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004513 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005700 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006697 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012570 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003874 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.011634 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004406 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.012922 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.015210 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009944 | | 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004314 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004008 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006072 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004599 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009680 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006736 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006858 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004068 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004297 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.011059 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003933 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007545 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.011634 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004406 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.008323 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008975 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004372 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003627 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.008421 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008864 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.009931 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004085 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005024 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005619 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.011091 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.008304 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008878 | | 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003788 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.009786 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003814 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004744 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005741 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004764 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004150 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005741 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004372 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003627 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.008421 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008864 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.009931 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004085 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005024 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005619 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.011091 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.008304 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008878 | | 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003788 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005741 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.009786 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003814 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004744 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005741 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004764 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004150 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004744 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5400 % Double Excitation Contribution (+/-): 0.2840 % / 1.1760 % ||T1||/||T2|| : 8.2154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.456802 | | 1 5 | 2 2 | 73 | | 0.552397 | | 5 1 | 1 3 | 29 | | 0.681204 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.037474 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024166 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.594637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594609 16.180133 Converged root to diff. 0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -105.688470388639971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2937 % Double Excitation Contribution (+/-): 0.1449 % / 0.5615 % ||T1||/||T2|| : 11.8566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.859342 | | 5 1 | 1 3 | 29 | | 0.460149 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003484 | | 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003873 | | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004289 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009625 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005686 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008376 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.009888 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004807 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006972 | | 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003370 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004464 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007055 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006192 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.009888 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004807 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003580 | | 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004875 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010635 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.004125 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010046 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007917 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003506 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003872 | | 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003388 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005098 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007244 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006674 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012531 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009368 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.015845 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004513 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005698 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005098 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007244 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009368 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.015845 | | 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003388 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004513 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005698 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006674 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012531 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003872 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.011601 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004407 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.012838 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.015177 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009939 | | 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004313 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.003990 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006075 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004594 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009672 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006734 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006860 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004066 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004296 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.010995 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003924 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007546 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.011601 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004407 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.008270 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008934 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004369 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003621 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.008396 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008847 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.009890 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004084 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005011 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005611 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.011049 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.008290 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008835 | | 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003783 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.009751 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003804 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004738 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005734 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004758 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004151 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005734 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004369 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003621 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.008396 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008847 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.009890 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004084 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005011 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005611 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.011049 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.008290 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008835 | | 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003783 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005734 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.009751 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003804 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004738 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005734 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004758 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004151 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004738 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003362 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.100182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6208562757 16.8943586582 2 0.6582347078 17.9114775341 3 1.0964467634 29.8358341437 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.662223083463971 @@ 6 2 -105.624844651407130 @@ 6 3 -105.186632595835860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1133 % Double Excitation Contribution : 4.8867 % ||T1||/||T2|| : 4.4118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.797074 | | 6 1 | 1 3 | 17 | | -0.553964 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070558 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059677 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.046111 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.068255 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.048888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2783 % Double Excitation Contribution : 4.7217 % ||T1||/||T2|| : 4.4921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.562864 | | 6 1 | 1 3 | 17 | | 0.774987 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.052418 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.045080 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.075328 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.043609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9045 % Double Excitation Contribution : 7.0955 % ||T1||/||T2|| : 3.6185 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 | 25 | | 0.782211 | | 6 1 | 2 3 | 18 | | 0.535378 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068619 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.090150 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.082619 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.081973 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.064634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192774 Printed all double excitations greater than 0.053275 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.096447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620854 16.894294 2 0.658232 17.911401 3 1.096447 29.835838 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -105.186632455194058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1133 % Double Excitation Contribution : 4.8867 % ||T1||/||T2|| : 4.4117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.797066 | | 6 1 | 1 3 | 17 | | -0.553975 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070558 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059676 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.046111 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.068254 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.048887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2783 % Double Excitation Contribution : 4.7217 % ||T1||/||T2|| : 4.4921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.562880 | | 6 1 | 1 3 | 17 | | 0.774976 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.052417 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.045079 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.075327 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.043608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9045 % Double Excitation Contribution : 7.0955 % ||T1||/||T2|| : 3.6185 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 | 25 | | 0.782211 | | 6 1 | 2 3 | 18 | | 0.535378 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068619 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.090150 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.082619 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.081973 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.064634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192774 Printed all double excitations greater than 0.053275 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= 0.658232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620760 16.891733 2 0.658192 17.910313 Converged root to diff. 0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -105.624887458705004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2254 % Double Excitation Contribution : 4.7746 % ||T1||/||T2|| : 4.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.797438 | | 6 1 | 1 3 | 17 | | -0.554441 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.069617 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058741 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.045004 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.066940 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.048144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195167 Printed all double excitations greater than 0.043702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4144 % Double Excitation Contribution : 4.5856 % ||T1||/||T2|| : 4.5615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.563568 | | 6 1 | 1 3 | 17 | | 0.775323 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.051567 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.044721 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.073234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195361 Printed all double excitations greater than 0.042828 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620756 16.891635 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -105.662323190425340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2327 % Double Excitation Contribution : 4.7673 % ||T1||/||T2|| : 4.4695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.797457 | | 6 1 | 1 3 | 17 | | -0.554480 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.069558 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058679 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.044938 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.066862 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.048106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043668 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.074873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5940252036 16.1642480468 2 0.6416888799 17.4612426538 3 1.0711156917 29.1465406192 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.689054155554572 @@ 6 2 -105.641390479314211 @@ 6 3 -105.211963667534519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9139 % Double Excitation Contribution (+/-): 0.2085 % / 0.8776 % ||T1||/||T2|| : 9.5432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | -0.537032 | | 6 1 | 1 3 | 17 | | 0.810066 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.031770 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.022054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6505 % Double Excitation Contribution (+/-): 0.2442 % / 1.1053 % ||T1||/||T2|| : 8.5499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.835187 | | 6 1 | 1 3 | 17 | | 0.503877 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027182 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.040157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7970 % Double Excitation Contribution (+/-): 0.3662 % / 1.8368 % ||T1||/||T2|| : 6.6628 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 | 25 | | -0.362496 | | 6 1 | 1 3 | 17 | | 0.225862 | | 6 1 | 2 3 | 18 | | 0.879062 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.031052 | | 5 2 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.030084 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.070860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029685 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.071116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594019 16.164071 2 0.641683 17.461073 3 1.071119 29.146633 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -105.211960258462526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9139 % Double Excitation Contribution (+/-): 0.2085 % / 0.8775 % ||T1||/||T2|| : 9.5434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | -0.537018 | | 6 1 | 1 3 | 17 | | 0.810075 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.031768 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.022052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6505 % Double Excitation Contribution (+/-): 0.2442 % / 1.1053 % ||T1||/||T2|| : 8.5501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.835185 | | 6 1 | 1 3 | 17 | | 0.503881 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027182 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.040157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7976 % Double Excitation Contribution (+/-): 0.3661 % / 1.8363 % ||T1||/||T2|| : 6.6638 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 | 25 | | -0.362499 | | 6 1 | 1 3 | 17 | | 0.225859 | | 6 1 | 2 3 | 18 | | 0.879065 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.031050 | | 5 2 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.030082 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.070844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 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= 0.641683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593833 16.159010 2 0.641643 17.459990 Converged root to diff. 0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -105.641436517483200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9400 % Double Excitation Contribution (+/-): 0.2031 % / 0.8569 % ||T1||/||T2|| : 9.6612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | -0.536956 | | 6 1 | 1 3 | 17 | | 0.810316 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.030984 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.021493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6848 % Double Excitation Contribution (+/-): 0.2385 % / 1.0768 % ||T1||/||T2|| : 8.6622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.834153 | | 6 1 | 1 3 | 17 | | 0.505799 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026721 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.039262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022937 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593814 16.158496 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -105.689265556304719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9420 % Double Excitation Contribution (+/-): 0.2026 % / 0.8553 % ||T1||/||T2|| : 9.6707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | -0.536937 | | 6 1 | 1 3 | 17 | | 0.810348 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.030926 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.021455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020571 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.100182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6208562757 16.8943586582 2 0.6582347078 17.9114775337 3 1.0964467633 29.8358341429 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.662223083462919 @@ 7 2 -105.624844651420773 @@ 7 3 -105.186632595864666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1133 % Double Excitation Contribution : 4.8867 % ||T1||/||T2|| : 4.4118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.797074 | | 7 1 | 1 3 | 17 | | -0.553964 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070558 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059677 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.046111 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.068255 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.048888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2783 % Double Excitation Contribution : 4.7217 % ||T1||/||T2|| : 4.4921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.562864 | | 7 1 | 1 3 | 17 | | 0.774987 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.052418 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.045080 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.075328 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.043609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9045 % Double Excitation Contribution : 7.0955 % ||T1||/||T2|| : 3.6185 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 | 28 | | 0.782211 | | 7 1 | 2 3 | 18 | | 0.535378 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068619 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.090150 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.081973 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.064634 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.082619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192774 Printed all double excitations greater than 0.053275 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.096447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620854 16.894294 2 0.658232 17.911401 3 1.096447 29.835838 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -105.186632455222735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1133 % Double Excitation Contribution : 4.8867 % ||T1||/||T2|| : 4.4117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.797066 | | 7 1 | 1 3 | 17 | | -0.553975 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070558 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059676 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.046111 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.068254 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.048887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2783 % Double Excitation Contribution : 4.7217 % ||T1||/||T2|| : 4.4921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.562880 | | 7 1 | 1 3 | 17 | | 0.774976 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.052417 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.045079 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.075327 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.043608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9045 % Double Excitation Contribution : 7.0955 % ||T1||/||T2|| : 3.6185 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 | 28 | | 0.782211 | | 7 1 | 2 3 | 18 | | 0.535378 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068619 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.090150 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.081973 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.064634 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.082619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192774 Printed all double excitations greater than 0.053275 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= 0.658232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620760 16.891733 2 0.658192 17.910313 Converged root to diff. 0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -105.624887458707178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2254 % Double Excitation Contribution : 4.7746 % ||T1||/||T2|| : 4.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.797438 | | 7 1 | 1 3 | 17 | | -0.554441 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.069617 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058741 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.045004 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.066940 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.048144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195167 Printed all double excitations greater than 0.043702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4144 % Double Excitation Contribution : 4.5856 % ||T1||/||T2|| : 4.5615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.563568 | | 7 1 | 1 3 | 17 | | 0.775323 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.051567 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.044721 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.073234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195361 Printed all double excitations greater than 0.042828 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620756 16.891635 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -105.662323190416402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2327 % Double Excitation Contribution : 4.7673 % ||T1||/||T2|| : 4.4695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.797457 | | 7 1 | 1 3 | 17 | | -0.554480 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.069558 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058679 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.044938 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.066862 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.048106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043668 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.074873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5940252036 16.1642480469 2 0.6416888799 17.4612426534 3 1.0711156917 29.1465406192 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.689054155549726 @@ 7 2 -105.641390479330141 @@ 7 3 -105.211963667536452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9139 % Double Excitation Contribution (+/-): 0.2085 % / 0.8776 % ||T1||/||T2|| : 9.5432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | -0.537032 | | 7 1 | 1 3 | 17 | | 0.810066 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.031770 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.022054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6505 % Double Excitation Contribution (+/-): 0.2442 % / 1.1053 % ||T1||/||T2|| : 8.5499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.835187 | | 7 1 | 1 3 | 17 | | 0.503877 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027182 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.040157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7970 % Double Excitation Contribution (+/-): 0.3662 % / 1.8368 % ||T1||/||T2|| : 6.6628 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 | 28 | | -0.362496 | | 7 1 | 1 3 | 17 | | 0.225862 | | 7 1 | 2 3 | 18 | | 0.879062 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.031052 | | 5 3 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.030084 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.070860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029685 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.071116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594019 16.164071 2 0.641683 17.461073 3 1.071119 29.146633 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -105.211960258464330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9139 % Double Excitation Contribution (+/-): 0.2085 % / 0.8775 % ||T1||/||T2|| : 9.5434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | -0.537018 | | 7 1 | 1 3 | 17 | | 0.810075 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.031768 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.022052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6505 % Double Excitation Contribution (+/-): 0.2442 % / 1.1053 % ||T1||/||T2|| : 8.5501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.835185 | | 7 1 | 1 3 | 17 | | 0.503881 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027182 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.040157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7976 % Double Excitation Contribution (+/-): 0.3661 % / 1.8363 % ||T1||/||T2|| : 6.6638 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 | 28 | | -0.362499 | | 7 1 | 1 3 | 17 | | 0.225859 | | 7 1 | 2 3 | 18 | | 0.879065 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.031050 | | 5 3 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.030082 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.070844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 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= 0.641683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593833 16.159010 2 0.641643 17.459990 Converged root to diff. 0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -105.641436517482802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9400 % Double Excitation Contribution (+/-): 0.2031 % / 0.8569 % ||T1||/||T2|| : 9.6612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | -0.536956 | | 7 1 | 1 3 | 17 | | 0.810316 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.030984 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.021493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6848 % Double Excitation Contribution (+/-): 0.2385 % / 1.0768 % ||T1||/||T2|| : 8.6622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.834153 | | 7 1 | 1 3 | 17 | | 0.505799 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026721 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.039262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022937 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593814 16.158496 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -105.689265556302317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9420 % Double Excitation Contribution (+/-): 0.2026 % / 0.8553 % ||T1||/||T2|| : 9.6707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | -0.536937 | | 7 1 | 1 3 | 17 | | 0.810348 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.030926 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.021455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020571 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.184704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0112584837 27.5177431366 2 1.0139993556 27.5923260531 3 1.1826930325 32.1827145085 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.271820875460605 @@ 8 2 -105.269080003629597 @@ 8 3 -105.100386326749231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6046 % Double Excitation Contribution : 5.3954 % ||T1||/||T2|| : 4.1874 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 | 18 | | 0.668565 | | 7 2 | 1 1 | 10 | | 0.668565 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064707 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9413 % Double Excitation Contribution : 4.0587 % ||T1||/||T2|| : 4.8619 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 | 18 | | 0.670933 | | 7 2 | 1 1 | 10 | | -0.670933 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.042992 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.040624 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.042861 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.042992 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.040624 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.042861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6373 % Double Excitation Contribution : 7.3627 % ||T1||/||T2|| : 3.5471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.959766 | +-----------------------------------------------------------------------------+ | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.110735 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.110735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192497 Printed all double excitations greater than 0.054269 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.182693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.011257 27.517704 2 1.013997 27.592261 3 1.182695 32.182773 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -105.100384176610177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6046 % Double Excitation Contribution : 5.3954 % ||T1||/||T2|| : 4.1874 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 | 18 | | 0.668566 | | 7 2 | 1 1 | 10 | | 0.668566 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064707 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9413 % Double Excitation Contribution : 4.0587 % ||T1||/||T2|| : 4.8619 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 | 18 | | 0.670933 | | 7 2 | 1 1 | 10 | | -0.670933 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.042992 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.040624 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.042861 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.042992 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.040624 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.042861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6372 % Double Excitation Contribution : 7.3628 % ||T1||/||T2|| : 3.5471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.959766 | +-----------------------------------------------------------------------------+ | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.110735 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.110735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192496 Printed all double excitations greater than 0.054269 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.011279 27.518294 2 1.013954 27.591082 Converged root to diff. 0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -105.269125736116109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6808 % Double Excitation Contribution : 5.3192 % ||T1||/||T2|| : 4.2190 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 | 18 | | 0.668846 | | 7 2 | 1 1 | 10 | | 0.668846 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.063750 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.063750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.194608 Printed all double excitations greater than 0.046127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9875 % Double Excitation Contribution : 4.0125 % ||T1||/||T2|| : 4.8910 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 | 18 | | 0.671101 | | 7 2 | 1 1 | 10 | | -0.671101 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.042440 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.040290 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.042322 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.042440 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.040290 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.042322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040063 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.011279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.011277 27.518249 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -105.271802276681271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6808 % Double Excitation Contribution : 5.3192 % ||T1||/||T2|| : 4.2190 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 | 18 | | 0.668846 | | 7 2 | 1 1 | 10 | | 0.668846 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.063750 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.063750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.194608 Printed all double excitations greater than 0.046127 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.165314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9913260359 26.9753536395 2 1.0104737855 27.4963904110 3 1.1598136034 31.5601335748 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.291753323324272 @@ 8 2 -105.272605573713392 @@ 8 3 -105.123265755771627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8081 % Double Excitation Contribution (+/-): 0.3025 % / 0.8894 % ||T1||/||T2|| : 9.1049 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 | 18 | | 0.666395 | | 6 3 | 2 1 | 19 | | -0.200147 | | 7 2 | 1 1 | 10 | | 0.666395 | | 7 2 | 2 1 | 11 | | -0.200147 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004424 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004715 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004715 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011436 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007134 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004424 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010308 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006550 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007415 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006337 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008485 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.007499 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007337 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004500 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.011551 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004500 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005430 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004829 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005425 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.015131 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004705 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.007407 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005015 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005810 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007192 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004507 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007415 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006337 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010308 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006550 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005425 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008485 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.007499 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007337 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.011551 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.005430 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004829 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007407 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005015 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007192 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004507 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.015131 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004705 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005810 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006387 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005852 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005471 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016347 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005857 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007479 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016523 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.020747 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.011616 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015844 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005293 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006791 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009228 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007668 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009294 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004761 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.019141 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.020835 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.010703 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005630 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.009089 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005252 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005093 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007339 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007399 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006581 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016523 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.020747 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.011616 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015844 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005293 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006791 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009228 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007668 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009294 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004761 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011436 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.016347 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005857 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007134 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007479 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005252 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005093 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006387 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005852 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005471 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.019141 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007339 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007399 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.020835 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.010703 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005630 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.009089 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.004367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2258 % Double Excitation Contribution (+/-): 0.3683 % / 1.4059 % ||T1||/||T2|| : 7.4406 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 | 18 | | -0.678102 | | 7 2 | 1 1 | 10 | | 0.678102 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.035093 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.035093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198218 Printed all double excitations greater than 0.026640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5151 % Double Excitation Contribution (+/-): 0.1862 % / 5.2987 % ||T1||/||T2|| : 4.1511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.961912 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.121556 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.049461 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.121556 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.049461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194438 Printed all double excitations greater than 0.046840 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.159814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.991313 26.975003 2 1.010461 27.496051 3 1.159817 31.560220 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -105.123262568740287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8081 % Double Excitation Contribution (+/-): 0.3025 % / 0.8894 % ||T1||/||T2|| : 9.1049 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 | 18 | | 0.666396 | | 6 3 | 2 1 | 19 | | -0.200147 | | 7 2 | 1 1 | 10 | | 0.666396 | | 7 2 | 2 1 | 11 | | -0.200147 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004424 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004715 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004715 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011436 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007134 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004424 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010308 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006550 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007415 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006337 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008485 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.007499 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007337 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004500 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.011551 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004500 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005430 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004829 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005426 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.015131 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004705 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.007407 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005015 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005810 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007192 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004507 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007415 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006337 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010308 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006550 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005426 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008485 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.007499 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007337 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.011551 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.005430 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004829 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007407 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005015 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007192 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004507 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.015131 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004705 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005810 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006387 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005852 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005471 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016347 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005858 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007479 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016523 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.020747 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.011616 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015844 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005293 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006791 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009228 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007668 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009294 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004761 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.019141 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.020835 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.010703 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005630 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.009089 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005252 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005093 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007339 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007399 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006581 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016523 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.020747 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.011616 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015844 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005293 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006791 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009228 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007668 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009294 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004761 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011436 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.016347 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005858 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007134 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007479 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005252 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005093 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006387 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005852 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005471 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.019141 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007339 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007399 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.020835 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.010703 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005630 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.009089 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.004367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2258 % Double Excitation Contribution (+/-): 0.3683 % / 1.4059 % ||T1||/||T2|| : 7.4406 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 | 18 | | -0.678102 | | 7 2 | 1 1 | 10 | | 0.678102 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.035093 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.035093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198218 Printed all double excitations greater than 0.026640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5151 % Double Excitation Contribution (+/-): 0.1862 % / 5.2987 % ||T1||/||T2|| : 4.1511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.961913 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.121556 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.049461 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.121556 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.049461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194438 Printed all double excitations greater than 0.046840 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.010461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.991249 26.973259 2 1.010509 27.497336 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -105.272570819561309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8219 % Double Excitation Contribution (+/-): 0.2979 % / 0.8801 % ||T1||/||T2|| : 9.1589 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 | 18 | | 0.666461 | | 6 3 | 2 1 | 19 | | -0.200103 | | 7 2 | 1 1 | 10 | | 0.666461 | | 7 2 | 2 1 | 11 | | -0.200103 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004418 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004700 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004700 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011328 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007130 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004418 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010281 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006549 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007392 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006336 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008444 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.007448 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007290 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004488 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.011525 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004488 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005386 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004818 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005411 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.014931 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004673 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.007392 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005001 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005796 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007173 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004499 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007392 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006336 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010281 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006549 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005411 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008444 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.007448 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007290 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.011525 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.005386 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004818 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007392 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005001 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007173 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004499 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.014931 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004673 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005796 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006372 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005840 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005461 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016213 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005847 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007476 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016295 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.020515 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.011469 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015673 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005276 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006770 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009202 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007662 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009287 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004766 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.019001 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.020602 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.010643 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005618 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.009071 | | 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004343 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005210 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005056 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007326 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007397 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006579 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016295 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.020515 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.011469 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015673 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005276 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006770 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009202 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007662 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009287 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004766 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011328 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.016213 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005847 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007130 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007476 | | 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004343 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005210 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005056 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006372 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005840 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005461 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.019001 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007326 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007397 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.020602 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.010643 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005618 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.009071 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.004342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2514 % Double Excitation Contribution (+/-): 0.3624 % / 1.3862 % ||T1||/||T2|| : 7.4959 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 | 18 | | -0.678201 | | 7 2 | 1 1 | 10 | | 0.678201 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.034586 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.034586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026447 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.991249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.991242 26.973065 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -105.291837445517217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8234 % Double Excitation Contribution (+/-): 0.2975 % / 0.8792 % ||T1||/||T2|| : 9.1646 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 | 18 | | 0.666468 | | 6 3 | 2 1 | 19 | | -0.200097 | | 7 2 | 1 1 | 10 | | 0.666468 | | 7 2 | 2 1 | 11 | | -0.200097 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004417 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004697 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004697 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011314 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007127 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004417 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010276 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006549 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007388 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006335 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008441 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.007444 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007286 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004486 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.011522 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004486 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005382 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004817 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005410 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.014916 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004669 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.007390 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005000 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005795 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007170 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004499 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007388 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006335 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010276 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006549 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005410 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008441 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.007444 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007286 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.011522 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.005382 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004817 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007390 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005000 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007170 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004499 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.014916 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004669 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005795 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006369 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005835 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005457 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016196 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005844 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007474 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016277 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.020495 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.011456 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015657 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005275 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006766 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009198 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007660 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009286 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004766 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.018983 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.020584 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.010636 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005616 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.009069 | | 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004344 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005201 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005047 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007323 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007395 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006578 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016277 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.020495 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.011456 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015657 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005275 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006766 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009198 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007660 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009286 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004766 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011314 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.016196 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005844 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007127 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007474 | | 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004344 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005201 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005047 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006369 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005835 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005457 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.018983 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007323 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007395 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.020584 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.010636 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005616 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.009069 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.004339 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.9216706147 Total MP2 energy: -106.2622175662 Total CC2 energy: -106.2632816536 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6924882 | 18.84356 | 151983.584 | 96.93 | | ^1Ag | 2 | 0.7146215 | 19.44584 | 156841.296 | 96.81 | | ^1Ag | 3 | 0.8025470 | 21.83841 | 176138.696 | 95.98 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6022428 | 16.38786 | 132177.023 | 99.50 | | ^3Ag | 2 | 0.6867455 | 18.68730 | 150723.225 | 98.77 | | ^3Ag | 3 | 0.7837189 | 21.32608 | 172006.416 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6490177 | 17.66067 | 142442.921 | 97.18 | | ^1B3u | 2 | 0.6728352 | 18.30878 | 147670.252 | 96.44 | | ^1B3u | 3 | 1.0586038 | 28.80608 | 232336.683 | 96.67 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5679289 | 15.45413 | 124645.976 | 99.40 | | ^3B3u | 2 | 0.6618748 | 18.01053 | 145264.718 | 98.91 | | ^3B3u | 3 | 1.0355506 | 28.17876 | 227277.076 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6490177 | 17.66067 | 142442.921 | 97.18 | | ^1B2u | 2 | 0.6728352 | 18.30878 | 147670.252 | 96.44 | | ^1B2u | 3 | 1.0586038 | 28.80608 | 232336.683 | 96.67 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5679289 | 15.45413 | 124645.976 | 99.40 | | ^3B2u | 2 | 0.6618748 | 18.01053 | 145264.718 | 98.91 | | ^3B2u | 3 | 1.0355506 | 28.17876 | 227277.076 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0463408 | 28.47238 | 229645.254 | 96.80 | | ^1B1g | 2 | 1.0506278 | 28.58904 | 230586.147 | 96.88 | | ^1B1g | 3 | 1.2162958 | 33.09709 | 266946.065 | 97.11 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0335072 | 28.12316 | 226828.609 | 98.98 | | ^3B1g | 2 | 1.0519225 | 28.62427 | 230870.308 | 98.89 | | ^3B1g | 3 | 1.2040036 | 32.76260 | 264248.233 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6595212 | 17.94649 | 144748.178 | 97.05 | | ^1B1u | 2 | 0.7013058 | 19.08350 | 153918.827 | 96.13 | | ^1B1u | 3 | 0.7744547 | 21.07399 | 169973.164 | 96.52 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5947520 | 16.18402 | 130532.965 | 99.51 | | ^3B1u | 2 | 0.6879072 | 18.71891 | 150978.186 | 98.96 | | ^3B1u | 3 | 0.7635406 | 20.77700 | 167577.782 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6237810 | 16.97394 | 136904.095 | 96.96 | | ^1B2g | 2 | 0.6587367 | 17.92514 | 144575.997 | 96.89 | | ^1B2g | 3 | 1.1014272 | 29.97136 | 241735.334 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5949493 | 16.18939 | 130576.281 | 99.25 | | ^3B2g | 2 | 0.6431543 | 17.50112 | 141156.057 | 99.10 | | ^3B2g | 3 | 1.0774632 | 29.31927 | 236475.836 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6237810 | 16.97394 | 136904.095 | 96.96 | | ^1B3g | 2 | 0.6587367 | 17.92514 | 144575.997 | 96.89 | | ^1B3g | 3 | 1.1014272 | 29.97136 | 241735.334 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5949493 | 16.18939 | 130576.281 | 99.25 | | ^3B3g | 2 | 0.6431543 | 17.50112 | 141156.057 | 99.10 | | ^3B3g | 3 | 1.0774632 | 29.31927 | 236475.836 | 98.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0161408 | 27.65060 | 223017.135 | 97.19 | | ^1Au | 2 | 1.0166761 | 27.66516 | 223134.600 | 96.95 | | ^1Au | 3 | 1.1921304 | 32.43952 | 261642.368 | 97.68 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9924241 | 27.00523 | 217811.901 | 99.13 | | ^3Au | 2 | 1.0167746 | 27.66785 | 223156.237 | 98.94 | | ^3Au | 3 | 1.1733716 | 31.92906 | 257525.292 | 99.37 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.5707934860 2 ^1Ag -105.5486601191 3 ^1Ag -105.4607346958 1 ^3Ag -105.6610388188 2 ^3Ag -105.5765361046 3 ^3Ag -105.4795627501 1 ^1B3u -105.6142639441 2 ^1B3u -105.5904464722 3 ^1B3u -105.2046778226 1 ^3B3u -105.6953527923 2 ^3B3u -105.6014068904 3 ^3B3u -105.2277310901 1 ^1B2u -105.6142639440 2 ^1B2u -105.5904464722 3 ^1B2u -105.2046778230 1 ^3B2u -105.6953527923 2 ^3B2u -105.6014068903 3 ^3B2u -105.2277310903 1 ^1B1g -105.2169408771 2 ^1B1g -105.2126538523 3 ^1B1g -105.0469858770 1 ^3B1g -105.2297744584 2 ^3B1g -105.2113591185 3 ^3B1g -105.0592781024 1 ^1B1u -105.6037604218 2 ^1B1u -105.5619758694 3 ^1B1u -105.4888269270 1 ^3B1u -105.6685296994 2 ^3B1u -105.5753744147 3 ^3B1u -105.4997410914 1 ^1B2g -105.6395006930 2 ^1B2g -105.6045449354 3 ^1B2g -105.1618544199 1 ^3B2g -105.6683323369 2 ^3B2g -105.6201273276 3 ^3B2g -105.1858184564 1 ^1B3g -105.6395006928 2 ^1B3g -105.6045449355 3 ^1B3g -105.1618544202 1 ^3B3g -105.6683323368 2 ^3B3g -105.6201273275 3 ^3B3g -105.1858184564 1 ^1Au -105.2471408119 2 ^1Au -105.2466055994 3 ^1Au -105.0711512975 1 ^3Au -105.2708576031 2 ^3Au -105.2465070136 3 ^3Au -105.0899100774 Total SCF energy: -105.9216706147 Total RSTAR energy: -106.2632816536 Total CCSD energy: -106.2752179038 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6927983 | 18.85200 | 152051.643 | 96.28 | | ^1Ag | 2 | 0.7129894 | 19.40143 | 156483.075 | 96.01 | | ^1Ag | 3 | 0.8037940 | 21.87235 | 176412.400 | 95.40 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6013450 | 16.36343 | 131979.972 | 99.40 | | ^3Ag | 2 | 0.6876673 | 18.71238 | 150925.536 | 98.65 | | ^3Ag | 3 | 0.7848909 | 21.35797 | 172263.633 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6469301 | 17.60386 | 141984.746 | 96.22 | | ^1B3u | 2 | 0.6713210 | 18.26757 | 147337.934 | 95.79 | | ^1B3u | 3 | 1.0561770 | 28.74004 | 231804.056 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5668060 | 15.42358 | 124399.544 | 99.25 | | ^3B3u | 2 | 0.6597492 | 17.95269 | 144798.214 | 98.74 | | ^3B3u | 3 | 1.0332473 | 28.11609 | 226771.569 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6469301 | 17.60386 | 141984.746 | 96.22 | | ^1B2u | 2 | 0.6713210 | 18.26757 | 147337.934 | 95.79 | | ^1B2u | 3 | 1.0561770 | 28.74004 | 231804.056 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5668060 | 15.42358 | 124399.544 | 99.25 | | ^3B2u | 2 | 0.6597492 | 17.95269 | 144798.214 | 98.74 | | ^3B2u | 3 | 1.0332473 | 28.11609 | 226771.569 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0428157 | 28.37646 | 228871.579 | 96.02 | | ^1B1g | 2 | 1.0460513 | 28.46450 | 229581.714 | 95.96 | | ^1B1g | 3 | 1.2047236 | 32.78220 | 264406.276 | 93.56 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0294872 | 28.01377 | 225946.330 | 98.78 | | ^3B1g | 2 | 1.0474982 | 28.50388 | 229899.282 | 98.68 | | ^3B1g | 3 | 1.1960979 | 32.54748 | 262513.136 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6570756 | 17.87994 | 144211.417 | 95.91 | | ^1B1u | 2 | 0.7008948 | 19.07232 | 153828.626 | 95.33 | | ^1B1u | 3 | 0.7759204 | 21.11387 | 170294.841 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5939373 | 16.16186 | 130354.172 | 99.40 | | ^3B1u | 2 | 0.6875115 | 18.70814 | 150891.334 | 98.83 | | ^3B1u | 3 | 0.7655643 | 20.83207 | 168021.948 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6207485 | 16.89143 | 136238.548 | 95.97 | | ^1B2g | 2 | 0.6586699 | 17.92332 | 144561.342 | 96.27 | | ^1B2g | 3 | 1.1001815 | 29.93746 | 241461.936 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5933741 | 16.14653 | 130230.566 | 99.12 | | ^3B2g | 2 | 0.6416167 | 17.45928 | 140818.593 | 98.92 | | ^3B2g | 3 | 1.0748728 | 29.24878 | 235907.302 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6207485 | 16.89143 | 136238.548 | 95.97 | | ^1B3g | 2 | 0.6586699 | 17.92332 | 144561.342 | 96.27 | | ^1B3g | 3 | 1.1001815 | 29.93746 | 241461.936 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5933741 | 16.14653 | 130230.566 | 99.12 | | ^3B3g | 2 | 0.6416167 | 17.45928 | 140818.593 | 98.92 | | ^3B3g | 3 | 1.0748728 | 29.24878 | 235907.302 | 98.53 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0130222 | 27.56574 | 222332.662 | 95.88 | | ^1Au | 2 | 1.0149737 | 27.61884 | 222760.976 | 96.76 | | ^1Au | 3 | 1.1847044 | 32.23745 | 260012.552 | 95.62 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9913172 | 26.97511 | 217568.986 | 99.07 | | ^3Au | 2 | 1.0124621 | 27.55050 | 222209.744 | 98.68 | | ^3Au | 3 | 1.1653137 | 31.70980 | 255756.795 | 98.60 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.5824196376 2 ^1Ag -105.5622285455 3 ^1Ag -105.4714238613 1 ^3Ag -105.6738729007 2 ^3Ag -105.5875505587 3 ^3Ag -105.4903270336 1 ^1B3u -105.6282877950 2 ^1B3u -105.6038968766 3 ^1B3u -105.2190409028 1 ^3B3u -105.7084118704 2 ^3B3u -105.6154686892 3 ^3B3u -105.2419705997 1 ^1B2u -105.6282877949 2 ^1B2u -105.6038968764 3 ^1B2u -105.2190409027 1 ^3B2u -105.7084118704 2 ^3B2u -105.6154686890 3 ^3B2u -105.2419705996 1 ^1B1g -105.2324022488 2 ^1B1g -105.2291666383 3 ^1B1g -105.0704942541 1 ^3B1g -105.2457306677 2 ^3B1g -105.2277196917 3 ^3B1g -105.0791200350 1 ^1B1u -105.6181423367 2 ^1B1u -105.5743231071 3 ^1B1u -105.4992975110 1 ^3B1u -105.6812805889 2 ^3B1u -105.5877063924 3 ^3B1u -105.5096535700 1 ^1B2g -105.6544693971 2 ^1B2g -105.6165479576 3 ^1B2g -105.1750363606 1 ^3B2g -105.6818437795 2 ^3B2g -105.6336011786 3 ^3B2g -105.2003451379 1 ^1B3g -105.6544693971 2 ^1B3g -105.6165479575 3 ^1B3g -105.1750363605 1 ^3B3g -105.6818437795 2 ^3B3g -105.6336011784 3 ^3B3g -105.2003451379 1 ^1Au -105.2621957488 2 ^1Au -105.2602442078 3 ^1Au -105.0905135343 1 ^3Au -105.2839006545 2 ^3Au -105.2627558030 3 ^3Au -105.1099041910 Total SCF energy: -105.9216706147 Total RSTAR energy: -106.2752179038 Total CC3 energy: -106.2830793592 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6920729 | 18.83226 | 151892.433 | 95.47 | | ^1Ag | 2 | 0.7109878 | 19.34696 | 156043.789 | 95.11 | | ^1Ag | 3 | 0.8018957 | 21.82069 | 175995.760 | 94.20 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6020343 | 16.38219 | 132131.258 | 99.28 | | ^3Ag | 2 | 0.6868191 | 18.68930 | 150739.372 | 98.28 | | ^3Ag | 3 | 0.7837319 | 21.32643 | 172009.264 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6469868 | 17.60541 | 141997.196 | 95.52 | | ^1B3u | 2 | 0.6703390 | 18.24085 | 147122.408 | 94.76 | | ^1B3u | 3 | 1.0537725 | 28.67461 | 231276.320 | 94.43 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5677856 | 15.45023 | 124614.541 | 99.12 | | ^3B3u | 2 | 0.6592630 | 17.93946 | 144691.496 | 98.43 | | ^3B3u | 3 | 1.0314329 | 28.06672 | 226373.345 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6469868 | 17.60541 | 141997.196 | 95.52 | | ^1B2u | 2 | 0.6703390 | 18.24085 | 147122.408 | 94.76 | | ^1B2u | 3 | 1.0537725 | 28.67461 | 231276.320 | 94.43 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5677856 | 15.45023 | 124614.541 | 99.12 | | ^3B2u | 2 | 0.6592630 | 17.93946 | 144691.496 | 98.43 | | ^3B2u | 3 | 1.0314329 | 28.06672 | 226373.345 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0409298 | 28.32514 | 228457.681 | 94.90 | | ^1B1g | 2 | 1.0443157 | 28.41728 | 229200.795 | 94.78 | | ^1B1g | 3 | 1.1915086 | 32.42260 | 261505.915 | 57.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0282301 | 27.97957 | 225670.431 | 98.40 | | ^3B1g | 2 | 1.0457233 | 28.45558 | 229509.728 | 98.25 | | ^3B1g | 3 | 1.1948025 | 32.51223 | 262228.832 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6561140 | 17.85377 | 144000.370 | 95.15 | | ^1B1u | 2 | 0.6995152 | 19.03478 | 153525.844 | 94.25 | | ^1B1u | 3 | 0.7749619 | 21.08779 | 170084.483 | 94.79 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5946090 | 16.18013 | 130501.583 | 99.29 | | ^3B1u | 2 | 0.6874872 | 18.70748 | 150886.004 | 98.54 | | ^3B1u | 3 | 0.7646229 | 20.80645 | 167815.336 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6207562 | 16.89163 | 136240.230 | 95.23 | | ^1B2g | 2 | 0.6581919 | 17.91031 | 144456.423 | 95.41 | | ^1B2g | 3 | 1.0964469 | 29.83584 | 240642.278 | 92.90 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5938138 | 16.15850 | 130327.064 | 98.94 | | ^3B2g | 2 | 0.6416428 | 17.45999 | 140824.325 | 98.68 | | ^3B2g | 3 | 1.0711191 | 29.14663 | 235083.468 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6207562 | 16.89163 | 136240.230 | 95.23 | | ^1B3g | 2 | 0.6581919 | 17.91031 | 144456.423 | 95.41 | | ^1B3g | 3 | 1.0964469 | 29.83584 | 240642.278 | 92.90 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5938138 | 16.15850 | 130327.064 | 98.94 | | ^3B3g | 2 | 0.6416428 | 17.45999 | 140824.325 | 98.68 | | ^3B3g | 3 | 1.0711191 | 29.14663 | 235083.468 | 97.80 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0112771 | 27.51825 | 221949.663 | 94.68 | | ^1Au | 2 | 1.0139536 | 27.59108 | 222537.096 | 95.99 | | ^1Au | 3 | 1.1826952 | 32.18277 | 259571.587 | 92.64 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9912419 | 26.97306 | 217552.452 | 98.82 | | ^3Au | 2 | 1.0105085 | 27.49734 | 221780.987 | 98.25 | | ^3Au | 3 | 1.1598168 | 31.56022 | 254550.360 | 94.52 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.5910065040 2 ^1Ag -105.5720915339 3 ^1Ag -105.4811836671 1 ^3Ag -105.6810450439 2 ^3Ag -105.5962602396 3 ^3Ag -105.4993474781 1 ^1B3u -105.6360925220 2 ^1B3u -105.6127403393 3 ^1B3u -105.2293068991 1 ^3B3u -105.7152937281 2 ^3B3u -105.6238163898 3 ^3B3u -105.2516464991 1 ^1B2u -105.6360925220 2 ^1B2u -105.6127403393 3 ^1B2u -105.2293068991 1 ^3B2u -105.7152937281 2 ^3B2u -105.6238163898 3 ^3B2u -105.2516464991 1 ^1B1g -105.2421495637 2 ^1B1g -105.2387636861 3 ^1B1g -105.0915707268 1 ^3B1g -105.2548492108 2 ^3B1g -105.2373560847 3 ^3B1g -105.0882768764 1 ^1B1u -105.6269653921 2 ^1B1u -105.5835641375 3 ^1B1u -105.5081174283 1 ^3B1u -105.6884703886 2 ^3B1u -105.5955921325 3 ^3B1u -105.5184564205 1 ^1B2g -105.6623231904 2 ^1B2g -105.6248874587 3 ^1B2g -105.1866324552 1 ^3B2g -105.6892655563 2 ^3B2g -105.6414365175 3 ^3B2g -105.2119602585 1 ^1B3g -105.6623231904 2 ^1B3g -105.6248874587 3 ^1B3g -105.1866324552 1 ^3B3g -105.6892655563 2 ^3B3g -105.6414365175 3 ^3B3g -105.2119602585 1 ^1Au -105.2718022767 2 ^1Au -105.2691257361 3 ^1Au -105.1003841766 1 ^3Au -105.2918374455 2 ^3Au -105.2725708196 3 ^3Au -105.1232625687 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6651.227 1686.288 Date and time (Linux) : Wed Oct 9 08:58:34 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 50 minutes 52 seconds Total wall time used in DALTON: 28 minutes 6 seconds Date and time (Linux) : Wed Oct 9 08:58:34 2019 Host name : nazare024.cluster